Computational Material Science and Nano Science Group

Lawrence Berkeley National Laboratory












Publications of Lin-Wang Wang
  1. L.W. Wang; M.P. Teter, "Kinetic energy functional of the electron density", Phys. Rev. B 45, 13196 (1992).
  2. L.W. Wang; M.P. Teter, "Simple quantum-mechanical model of covalent bonding using a tight-binding basis", Phys. Rev. B 46, R12798 (1992).
  3. L.W. Wang; A. Zunger, "Solving Schrodinger's equation around a desired energy: Application to silicon quantum dots", letter, J. Chem. Phys. 100, 2394(1994).
  4. L.W. Wang; A. Zunger, "Electronic structure pseudopotential calculations of large (~1000 atom) Si quantum dots", J. Phys. Chem. 98, 2158 (1994).
  5. L.W. Wang; A. Zunger, "Dielectric constants of silicon quantum dots", Phy. Rev. Lett. 73, 1039(1994).
  6. L.W. Wang; A. Zunger, "Large scale electronic structure calculations using the Lanczos method", Comput. Mater. Sci. 2, 326 (1994).
  7. L.W. Wang, "Calculating the density of states and optical-absorption spectra of large quantum systems by plane wave moments method", Phy. Rev. B. 49, 10154 (1994).
  8. L.W. Wang; M.P. Teter "A reduced orbital method for Large system electronic structure calculations", J. Phys.: Condens. Matter, 7, 9219 (1995).
  9. L.W. Wang; A. Zunger, "Local-density-derived semiempirical pseudopotentials", Phys. Rev. B 51, 17398 (1995).
  10. K. Mader; L.W. Wang; A. Zunger, "Localization in AlAs/GaAs superlattices with randomly selected layer thicknesses", Phys. Rev. Lett. 74, 2555 (1995).
  11. K.A. Mader; L.W. Wang and A. Zunger, "Electronic consequences of random layer-thickness fluctuations in AlAs/GaAs superlattices", J. Appl. Phys. 78, 6639 (1995).
  12. A. Zunger; C.Y. Yeh; L.W. Wang; S.B. Zhang, "Electronic structure of silicon quantum films, wires and dots: How good is the effective mass approximation", p.1763, "Proceedings of the 22nd International Conference on the Physics of Semiconductors", Vancouver, Canada, edited by D.J. Lockwood, (World Scientific Publishing Co. Singapore, 1995).
  13. L.W. Wang; A. Zunger, "Pseudopotential-based multiband k.p method for ~250,000-atom nanostructure systems", Phys. Rev. B, 54, 11417 (1996).
  14. L.W. Wang and A. Zunger, "Pseudopotential calculations of nanoscale CdSe quantum dots", Phys. Rev. B, 53, 9579, 1996.
  15. L.W. Wang; A. Zunger; K.A. Mader, "Direct calculation of the transport properties of disordered AlAs/GaAs superlattices from the electronic and phonon spectra", Phys. Rev. B 53, 2010 (1996).
  16. L.W. Wang; A. Zunger, "Pseudopotential Theory of Nanometer Silicon Quantum Dots", A chapter in "Nanocrystalline Semiconductor Materials", Edited by P.V. Kamat and D. Meisel (Elsevier Science, Amsterdam, Netherlands, 1996).
  17. A. Zunger and L.W. Wang, "Theory of Silicon Nanostructures", Appl. Surf. Sci. 102, 350 (1996).
  18. J. Kim; L.W. Wang; A. Zunger, "Prediction of charge seperation in GaAs/AlAs cylindrical nanostructures", Phys. Rev. B, 56, R15541 (1997).
  19. H. Fu; L.W. Wang; A. Zunger, "Comparison of the k.p and the direct diagonalization approaches for describing the electronic structure of quantum dots", Appl. Phys. Lett. 71, 3433 (1997).
  20. L.W. Wang; A. Zunger, "Magnitude and size scaling of intervalley coupling in semiconductor alloys and superlattices", Phys. Rev. B, 56, 12395 (1997).
  21. L.W. Wang; A. Franceschetti; A. Zunger, "Million-atoms pseudopotential calculation of Gamma-X mixing in GaAs/AlAs superlattices and quantum dots", Phys. Rev. Lett. 78, 2819 (1997).
  22. H. Fu; L.W. Wang; A. Zunger, "On the applicability of the k.p method to the electronic structure of quantum dots", Phys. Rev. B 57, 9971 (1998).
  23. C. Pryor; J. Kim; L.W. Wang; A. Williamson; A. Zunger, "Comparison of two methods for describing the strain profiles in quantum dots", J. Appl. Phys. 83, 2548 (1998).
  24. A. Franceschetti; L.W. Wang; H. Fu; A. Zunger, "Short-range versus long-range electron-hole exchange interactions in semiconductor quantum dots", Phys. Rev. B, 58, R13367 (1998).
  25. L.W. Wang; L. Bellaiche; S.H. Wei; A. Zunger, "The Majority representation of alloy electronic states", Phys. Rev. Lett. 80, 4725 (1998).
  26. J. Kim; L.W. Wang; A. Zunger, "Comparison of the electronic structure of InAs /GaAs pyramidal quantum dots with different facet orientations", Phys. Rev. B, rapid comm. 57, R9408 (1998).
  27. T. Mattila; L. Bellaiche, L.W. Wang; A. Zunger, "Electronic Structure induced by lateral composition modulation in GaInAs alloys", Appl. Phys. Lett. 72, 2144 (1998).
  28. L.W. Wang; A. Zunger, "High energy excitonic transitions in CdSe quantum dots", J. Phys. Chem. B 102, 6449 (1998).
  29. H. Fu; L.W. Wang; A. Zunger, Response to "comment on `comparison of the k.p and the direct diagonalization approaches for describing the electronic structure of quantum dots'", Applied Phys. Lett. 73, 1157 (1998).
  30. H. Fu; L.W. Wang; A. Zunger, "Excitonic Exchange splitting in bulk semiconductors", Phys. Rev. B 59, 5568 (1999).
  31. L.W. Wang, J.N. Kim and A. Zunger, "Electronic structures of [110] faceted `self-assembled' pyramidal InAs/GaAs quantum dots", Phys. Rev. B 59, 5678 (1999).
  32. T. Mattila, L.W. Wang and A. Zunger, "Electronic consequences of lateral composition modulation in semiconductor alloys", Phys. Rev. B 59, 15270 (1999).
  33. L. Bellaiche, T. Mattila, L.W. Wang and A. Zunger, "Resonant hole localization and anomalous optical bowing in InGaN alloys", Appl. Phys. Lett. 74, 1842 (1999).
  34. L.W. Wang; A. Zunger, "Linear combination of bulk band method for strained system million atom nanostructure calculations", Phys. Rev. B 59, 15806 (1999).
  35. A. Franceschetti, H. Fu, L.W. Wang and A. Zunger, "Many-body pseudopotential theory of excitons in InP and CdSe quantum dots", Phys. Rev. B 60, 1819 (1999).
  36. A. Franceschetti, L.W. Wang and A. Zunger, "Comment on `Quantum confinement and optical gaps in Si nanocrystals'", Phys. Rev. lett. 83, 1269 (1999).
  37. L.W. Wang, S.-H. Wei, T. Mattila, A. Zunger, I. Vurgaftman and J.R. Meyer, "Multiband coupling and electronic structure of (InAs)_n/(GaSb)_n superlattices" Phys. Rev. B 60, 5590 (1999).
  38. A.J. Williamson; A. Franceshetti; H. Fu; L.W. Wang; A. Zunger, "Indirect band gaps in quantum dots made from direct-gap bulk materials", J. Elect. Mater. 28, 414 (1999).
  39. K. Wu; A. Canning; H.D. Simon; L.W. Wang, "Thick-restart Lanczos method for electronic structure calculations", J. Comp. Phys. 154, 156 (1999).
  40. S. Muller; L.W. Wang; A. Zunger; C. Wolverton, "Coherent phase stability in Al-Zn and Al-Cu fcc alloys: The role of the instability of fcc-Zn", Phys. Rev. B 60, 16448 (1999).
  41. L.W. Wang, "Real and spurious solutions of the 8x8 k.p model for nanostructures", Phys. Rev. B 61, 7241 (2000).
  42. L.W. Wang; A.J. Williamson; A. Zunger; H. Jiang; J. Singh, "Comparison of the k.p and direct diagonalization approaches to the electronic structure of InAs/GaAs quantum dots", Appl. Phys. Lett. 76, 339 (2000).
  43. R. Magri; L.W. Wang; A. Zunger; I. Vurgaftman; J.R. Meyer, "Anticrossing semiconducting band gap in nominally semimetallic InAs/GaSb superlattices", Phys. Rev. B 61, 10235 (2000).
  44. A. Canning, L.W. Wang, A. Williamson, and A. Zunger, "Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems", J. Comp. Phys. 160, 29 (2000).
  45. S. Muller, C. Wolverton, L.W. Wang, and A. Zunger, "Predicting the size and temperature-dependent shapes of precipitates in Al-Zn alloys.", Acta Mater. 48, 4007 (2000).
  46. A.J. Williamson, L.W. Wang, and A. Zunger, "Theoretical interpretation of the experimental electronic structure of lens-shaped self-assembled InAs/GaAs quantum dots", Phys. Rev. B 62, 12963 (2000).
  47. L.W. Wang, book review: "Qunatum wells, wires and dots", by Paul Harrison, Comp. Phys. Commun. 133, 137(2000).
  48. S. Muller, L.W. Wang, A. Zunger, and C. Wolverton, "Prediction of alloy precipitate shapes from first principle calculations", Europphys. Lett. 55, 33 (2001).
  49. L.W. Wang, "Large scale LDA-band-gap-corrected GaAsN calculations", Appl. Phys. Lett. 78, 1565 (2001) [LBNL-45332].
  50. L.W. Wang, "Calculating the influence of external charges on the photoluminescence of a CdSe quantum dot", J. Phys. Chem. 105, 2360 (2001) [LBNL-47560].
  51. L.W. Wang, "Calculations of carrier localization in InGaN", Phys. Rev. B 63, 245107 (2001) [LBNL-47691].
  52. J. Hu, L. Li, W. Yang, L. Manna, L.W. Wang, A.P. Alivisatos, "Linearly polarized emission from colloidal semiconductor quantum rods", science 292, 2060 (2001) [LBNL-48651].
  53. Y. Zhang, A. Mascarenhas, L.W. Wang, "Dependence of the band gap and valence band splitting on the order parameter for partially ordered Ga_xIn_(1-x)P alloys, Phys. Rev. B 63, R201312 (2001).
  54. D. Raczkowski, A. Canning, L.W. Wang, "Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations", Phys. Rev. B 64, R121101 (2001).
  55. Y. Zhang, A. Mascarenhas, L.W. Wang, "Statistics of electronic and structural properties in partially ordered semiconductor alloys", Phys. Rev. B 64, 125207 (2001).
  56. L.W. Wang, "Mask function real space implementations of nonlocal pseudopotentials", Phys. Rev. B 64, R201107 (2001).
  57. W.R. Myers, L.W. Wang, T.J. Richardson, J.L. Slack, M.D. Rubin, "Calculation of thermodynamics, electronic, and optical properties of monoclinic Mg2NiH4", J. Appl. Phys. 91, 4879 (2002) [LBNL-47519].
  58. Y. Zhang, A. Mascarenhas, L.W. Wang, "Band alignment between GaAs and partially ordered GaInP", Appl. Phys. Lett. 80, 3111 (2002)
  59. S. Muller, L.W. Wang, A. Zunger, "First-principles kinetic theory of precipitate evolution in Al-Zn alloys", Modelling Simul. Mater. Sci. Eng. 10, 131 (2002)
  60. J. Hu, L. Li, L.W. Wang, A.P. Alivisatos, "Semiempirical pseudopotential calculation of electronic states of CdSe quantum rods", J. Phys. Chem. 106, 2447 (2002).
  61. L.W. Wang, "Generating charge densities of fullerenes", Phys. Rev. B 65, 153410 (2002) [LBNL-48384].
  62. L.W. Wang, "Charge-density patching method for unconventional semiconductor binary systems", Phys. Rev. Lett. 88, 256402 (2002) [LBNL-49642].
  63. J.B. Li, L.W. Wang, "High energy excitations in CdSe quantum rods", Nano Lett. 3, 101 (2003) [LBNL-51743].
  64. J.B. Li, L.W. Wang, "Energy Levels of isoelectronic impurities by large scale LDA calculations", Phys. Rev. B 67, 33102 (2003) [LBNL-51763].
  65. J.B. Li, L.W. Wang, "First principle calculations of ZnS:Te energy levels", Phys. Rev. B 67, 205319 (2003) [LBNL-53509].
  66. Z. Yu, J.B. Li, D. O'Connor, L.W. Wang, P.F. Barbara, "Large resonant Stokes shift in CdS nanocrystals", J. Phys. Chem. 107, 5670 (2003). 
  67. L.W. Wang, M. Califano, A. Zunger, A. Franceschetti, "Pseudopotential theory of Auger processes in CdSe quantum dots", Phys. Rev. Lett. 91, 56404 (2003) [LBNL-53508].
  68. S.Zh.  Karazhanov, Y. Zhang, L.W. Wang, A. Mascarenhas, S. Deb, "Resonant defect states and strong lattice relaxation of oxygen vacancies in WO3", Phys. Rev. B 68, 233204 (2003).
  69. S.Zh. Karazhanov, Y. Zhang, A. Mascarenhas, S. Deb, L.W. Wang, "Oxygen vacancy in cubic WO3 studies by first principles pseudopotential calculation", Solid State Ionics, 165, 43 (2003).
  70. H. Yu, J. Li, R.A. Loomis, P.C. Gibbons, L.W. Wang, W.E. Buhro, "Cadmium Selenide quantum wires and the transition from 3D to 2D confinement", J. Am. Chem. Soc. 125, 16168 (2003).
  71. Y. Zhang, B. Fluegel, M.C. Hanna, A. Mascarenhas, X.J. Wang, X. Wei, L.W. Wang, "Impurity perturbation to the host band structure and recoil of the impurity state", Phys. Rev. B 68, 75210 (2003).
  72. Y. Zhang, B. Fluegel, M.C. Hanna, J.F. Geisz, L.W. Wang, A. Mascarenhas, "Effects of heavy nitrogen doping in III-V semiconductors--- How well does the conventional wisdom hold for the dilute nitrogen III-V-N alloys?", Phys. Stat. Sol. (b) 240, 396 (2003).
  73. H. Yu, J. Li, R.A. Loomis, L.W. Wang, W.E. Buhro, "Two-versus three dimensional quantum confinement in indium phosphide wires and dots", Nature Mat. 2, 517 (lett), (2003).
  74. J.M. An, D. Raczkowski, Y.Z. Wu, C.Y. Won, L.W. Wang, A. Canning, M.A. Van Hove, E. Rotenberg, Z.Q. Qiu, "The quantization condition of quantum well states in Cu/Co(001)", Phys. Rev. B 68, 45419 (2003) [LBNL-52491].
  75. J. Li, L.W. Wang, "Shape effects on electronic states of nanocrystals", Nano Lett. 3, 1357 (2003).
  76. J. Li, L.W. Wang, "Electronic structure of InP quantum rods: differences between wurtzite, zince blende, and different orientations", Nano Lett. 4, 29 (2004).
  77. L.W. Wang, J. Li, "First principle thousand atom quantum dot calculations", Phys. Rev. B 69, 153302 (2004) [LBNL-54811].
  78. J. Li, L.W. Wang, "First principle study of core/shell structure quantum dots", Appl. Phys. Lett. 84, 3648 (2004) [LBNL-54810].
  79. D. Milliron, S.M. Hughes, Y. Cui, L. Manna, J. Li, L.W. Wang, A.P. Alivisatos, "Colloidal nanocrystal heterostructures with lineat and branched topology", Nature, 430, 190 (2004) [LBNL-56005].
  80. J. Li,  L.W. Wang, "Comparison between quantum confinement effects of quantum wires and quantum dots", Chem. Mater. 16, 4012 (2004) [LBNL-54814].
  81. J. Li, L.W. Wang, "Deformation potentials of CdSe quantum dots", Appl. Phys. Lett. 85, 2929 (2004) [LBNL-55292].
  82. L.W. Wang, "Effects of stacking faults on the electronic structures of quantum rods", J. Comp. Theor. Nano. 1, 298 (2004) [LBNL-54814].
  83. L.W. Wang, "Theoretical investigations of silicon quantum dots", book chapter in "Handbook  of Computational Nanoscience", edited by M. Rieth, (American Scientific Publisher, 2005) [LBNL-54815].
  84. L.W. Wang, "Quantum transport calculations using auxiliary periodic boundary conditions", Phys. Rev. B 72, 45417 (2005) [LBNL-55480].
  85. J.W. Luo, S.S. Li, J.B. Xia, L.W. Wang, "Photoluminescence pressure coefficients of InAs/GaAs quantum dots", Phys. Rev. B 71, 245315 (2005) [LBNL- 57950].
  86. L. Manna, L.W. Wang, R. Cingolani, A.P. Alivisatos, "First principle modeling of unpassivated and surfactant-passivated bulk facets of wurtzite CdSe", J. Phys. Chem. B 109, 6183 (2005) [LBNL-57949].
  87. Y. Zhang, A. Mascarenhas, L.W. Wang, "Similar and dissimilar aspects of III-V semiconductors containing Bi versus N", Phys. Rev. B 71, 155201 (2005).
  88. J. Li, S.-H. Wei, L.W. Wang, "Stability of the DX center in GaAs quantum dots", Phys. Rev. Lett. 94, 185501 (2005).
  89. X. Cartoixa, L.W. Wang, "Microscopic dieletric response functions in semiconductor quantum dots", Phys. Rev. Lett. 94, 236804 (2005) [LBNL-57948].
  90. J. Li, L.W. Wang, "Band-structure-corrected local density approximation study of semiconductor quantum dots and wires", Phys. Rev. B 72, 125325 (2005) [LBNL-57945].
  91. B. Lee, L.W. Wang, "Electronic structure of Calcium hexaborides" App. Phys. Lett. 87, 262509 (2005) [LBNL-57944].
  92. S. Tomov, J. Langou, A. Canning, L.W. Wang, J. Dongarra, "Comparison of nonlinear conjugate-gradient methods for computing the electronic properties of nanostructure architectures", in "Springer's Lecture Notes in Computer Science", ICCS, vol.3, 317 (2005).
  93. W. B. Jones, G. Bester, A. Canning, A. Franceschetti, P. A. Graf, K. Kim, J. Langou, L.W. Wang, J. Dongarra, and A. Zunger, "NanoPSE:A Nanoscience Problem Solving Environment for Atomistic Electronic Structure of Semiconductor Nanostructures", in "the Proceedings of Science Discovery through Advanced Computing (SciDAC 2005)", Journal of Physics: Conference Series 16, 277 (2005) [LBNL-61599]
  94. S. Tomov, J. Langou, J. Dongarra, A. Canning, L.W. Wang, "Conjugate-gradient eigenvalue solvers in computing electronic properties of nanostructure architectures", Int. J. Comp. Sci. Eng. 2, 205 (2006) [LBNL-58574].
  95. L.W. Wang, "Charging Effects in a CdSe Nanotetrapod", J. Phys. Chem. B 109, 23330 (2005) [LBNL-60843].
  96. A.Y,  Nazzal, H.X. Fu, L.W. Wang, "Electronic properties and tunability in Si quantum rings", J. Appl. Phys. 98, 83703 (2005) [LBNL-60844].
  97. J.W. Luo, S.S. Li, J.B. Xia, L.W. Wang, "A comparative study for colloidal quantum dot calculations" App. Phy. Lett. 88, 143108 (2006) [LBNL-57947].
  98. E. Rotenberg, Y.Z. Wu, J.M. Ann, M.A. Van Hove, A. Canning, L.W. Wang, Z.Q. Qiu, "Non-free-electron momentum and thickness-dependent evolution of quantum well states in the Cu/Co/Cu (001) system", Phys. Rev. B 73, 75426 (2006) [LBNL-57817].
  99. C. Yang, J. Meza, L.W. Wang, "A constrained optimization algorithm for total energy minimization in electronic structure calculation", J. Comp. Phys. 217, 709 (2006) [LBNL-57434].
  100. Y. Zhang, G.M. Dalpian, B. Fluegel, Su-Huai Wei, A. Mascarenhas, X.-Y. Huang, J. Li, L.W. Wang, "A novel approach of tuning the physical properties of organic-inorganic hybrid semiconductors", Phys. Rev. Lett. 96, 26405 (2006) [LBNL-60842].
  101. X. Cartoixa, L.-W. Wang, D.Z.-Y. Ting, Y.-C. Chang, "Higher-order contributions to Rashba and Dresselhaus effects", Phys. Rev. B 73, 205341 (2006) [LBNL-60845].
  102. A. Franceschetti, L.W. Wang, G. Bester, A. Zunger, "Confinement-induced vs. correlation-induced electron localization in model semiconductor nano circuits", Nano Lett. 6, 1069 (2006) [LBNL-60847].
  103. Z. Zhao, L.W. Wang, J. Meza, "Motif based Hessian matrix for ab initio geometry optimization of nanostructures", Phys. Rev. B 73, 193309 (2006) [LBNL-59974]
  104. J. Schrier, L.W. Wang, "Electronic structure of nanocrystal quanutm dot quantum wells", Phys. Rev. B 73, 245332 (2006) [LBNL-60838].
  105. J. Schrier, L.W. Wang, "On the size-dependent behavior of nanocrystal-ligand bonds", J. Phys. Chem. B 110, 11982 (2006) [LBNL-59148].
  106. D.O. Demchenko, L.W. Wang, "Optical transition and nature of Stokes shift in spherical CdS quantum dots", Phys. Rev. B 73, 155326 (2006) [LBNL-59231].
  107. B. Lee, L.W. Wang, "Electronic structure of zinc-blende AlxGa1-xN: screened-exchange study", Phys. Rev. B 73, 153309 (2006) [LBNL-59272]
  108. Y. Zhang, A. Mascarenhas, L.W. Wang, "Systematic approach to distinguish a perturbed host state from an impurity state in a supercell calculation", Phys. Rec. B, 74, 41201(R) (2006) [LBNL-60849].
  109. B. Lee, L.W. Wang, "Band gap bowing and electron localization of GaInN", J. Appl. Phys. 100, 93717 (2006) [LBNL-60820].
  110. A. Garcia-Lekue, L.W. Wang, "Elastic quantum transport calculations for molecular nanodevices using plane waves", Phys. Rev. B 74, 245404 (2006) [LBNL-62391].
  111. A. Zunger, A. Canning, L.W. Wang, et. al. "Predicting the electronic properties of 3D million atom semiconductor nanostructures", J. Physics 46, 292 (2006).
  112. P. A. Graf, K. Kim, W.B. Jones, L.W. Wang, "Surface passivation optimization using DIRECT", J. Comp. Phys. 224, 824 (2007) [LBNL-60846].
  113. J.W. Luo, S.S. Li, J.B. Xia, L.W. Wang, "Quantum Mechanical Effects in Nanometer Field Effect Transistors", Appl. Phys. Lett. 90, 143108 (2007)  [LBNL-60851].
  114. Z. Zhao, L.W. Wang, F. Wu, "Wavefunction localizations in bulged CdSe nanowires", J. Theor. Comp. NanoSci. 4, 247 (2007) [LBNL-60841].
  115. C. Yang, L.W. Wang, J. Meza, "A trust region direct constrained minimization algorithm for the Kohn-Sham equation", SIAM J. Sci. Comp. 29, 1854 (2007) [LBNL-59841].
  116. C. Voemel, J. Dongarra, O. Marques, S. Tomov, L.W. Wang, "The use of bulk states to accelerate the band edge state calculation of a semiconductor quantum dot", J. Comp. Phys. 223, 774 (2007)  [LBNL-60147].
  117. L.W. Wang, X. Cartoixa, "Motif-based polarization model: Calculations of the dielectric function and polarization in large nanostructures", Phys. Rev. B 75, 205334 (2007) [LBNL--63027].
  118. Z. Yang, L.W. Wang, A. Mascarenhas, "Quantum coaxial cables for solar energy harvesting", Nano Lett. 7, 1264 (2007) [LBNL-63026].
  119. L. Fang, J.Y. Park, Y. Cui, P. Alivisatos, J. Schrier, B. Lee, L.W. Wang, M. Salmeron, "Mechanical and electrical properties of CdTe tetrapods studied by atomic force microscopy", J. Phys. Chem. 127, 184704 (2007) [LBNL-62361].
  120. R. D. Robinson, B. Sadtler, D. Demchenko, C. K. Erdonmez, L.W. Wang, A. P. Alivisatos, "Spontaneous superlattice formation in nanorods through partial cation exchange", Science, 317, 355 (2007) [LBNL-62650].
  121. B. Lee, L.W. Wang, C. D. Sparatus, S. G. Louie, "Nonlocal exchange-correlation in screened exchange density functional methods", Phys. Rev. B 76, 245114 (2007) [LBNL-61337].
  122. J. Schrier, D. O. Demchenko, L.W. Wang, A.P. Alivisatos, "Optical properties of ZnO/ZnS and ZnO/ZnTe heterostructures for solar cell applications" Nano Lett. 7, 2377 (2007) [LBNL-62616].
  123. D. O. Demchenko, L.W. Wang, "Localized electron states near a metal-semiconductor nanocontact", Nano Lett. 7, 3219 (2007) [LBNL-26209].
  124. Q. Zhao, P. A. Craf, W. B. Jones, A. Franceschetti, J. Li, L.W. Wang, K. Kim, "Shape dependence of band edge exciton fine structure in CdSe nanocrystals", Nano Lett. 7, 3274 (2007).
  125. F. Wang, H. Yu, J. Li, Q. Hang, D. Zemlyanov, P. C. Gibbons, L.W. Wang, D. B. Janes, W. E. Buhro, "Spectroscopic properties of colloidal indium phosphide quantum wires", J. Am. Chem. Soc. 129, 14327 (2007).
  126. C. Voemel, S.Z. Tomov, O.A. Marques, A. Canning, L.W. Wang, J.J. Dongarra, "State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems", J. Comp. Phys. 227, 7113 (2008) [LBNL-60147]
  127. A. Canning, A. Chaudhry, L.W. Wang, R. Boutchko, S.E. Derenzo, and M.J. Weber, "Electronic structure studies and predictions for new Ce-doped gamma detector materials", IEEE Nuclear Science, Sump. Hawaii, Conf. Record, p2466 (2007).
  128. B. Lee, A. Canning, L.W. Wang, "Effects of d-electrons in pseudopotential screened-exchange density functional calculations", J. Appl. Phys. 103, 113713 (2008).
  129. J. Schrier, B. Lee, L.W. Wang, "Mechanical and electronic structure properties of compressed CdSe tetrapod nanocrystals", J. Nanosci. Nanotech. 8, 1994 (2008) [LBNL-62312].
  130. L.W. Wang, Z. Zhao, J. Meza, "A linear scaling three dimensional fragment method for large scale electronic structure calculations", Phys. Rev. B 77, 165113 (2008) [LBNL-63252].
  131. D.O. Demchenko, R.D. Robinson, B. Sadtler, C.K. Erdonmez, A.P. Alivisatos, L.W. Wang, "Formation mechanism and properties of CdS/Ag2S nanorod superlattices", ACS Nano. 2, 627 (2008).
  132. Z. Zhao, J. Meza, L.W. Wang, "A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations", J. Phys.: Conds. Matt. 20, 294203 (2008).
  133. N. Vulmirovic, L.W. Wang, "Charge patching method for electronic structure of organic systems", J. Chem. Phys. 128, 121102 (2008). [LBNL-102E].
  134. X.W. Jiang, H.X. Deng, S.S. Li, J.B. Xia, L.W. Wang, "A fully 3D atomistic quantum mechanical study on random dopant induced effects in 25nm MOSFETS", IEEE Trans. Elec. Dev. 55, 1720 (2008).
  135. H.X. Deng, X.W. Jiang, S.S. Li, J.B. Xia, L.W. Wang, "Multiple valley couplings in nanometer Si metal-oxide-semiconductor field effect transistors", J. Appl. Phys. 103, 124507 (2008).
  136. S.E. Derenzo, M.S. Boswell, E. Bourret-Courchesne, R. Boutchko, T.F. Budinger, A. Canning, S.M. Hanrahan, M. Janecek, Q. Peng, Y. Porter-Chapman, J.D. Powell, C.A. Ramsey, S.E. Taylor, L.W. Wang, M.J. Weber, D.S. Wilson, "Design and implementation of a facility for discovering new scintillator materials", IEEE Trans. Nucl. Sci. 55, 1458 (2008).
  137. J. Sun, L.W. Wang, W.E. Buhro, "Synthesis of cadmium telluride quantum wires and the similarity of their effective band gaps to those of equidiameter cadmium telluride quantum dots", J. Am. Chem, Soc. 130, 7997 (2008).
  138. J. Schrier, L.W. Wang, "Shape dependence of resonant energy tranfer between semiconductor nanocrystals", J. Phys. Chem. 11158 (2008).
  139. Y, Zhang, A. Mascarenhas, L.W. Wang, "Non-Bloch nature of alloy states in a conventional semiconductor alloy Ga_xIn_(1-x)P as an example", Phys. Rev. Lett. 101, 036403 (2008) .
  140. D.O. Demchenko, G.M. Sacha, M. Salmeron, L.W. Wang, "Interactions of oxygen and hydrogen on Pd(111) surface", Surf. Sci. 602, 2552 (2008) .
  141. J. Sun, W.E. Buhro, L.W. Wang, J. Schrier, "Electronic structure and spectroscopy of cadmium telluride quantum wires", Nano Lett. 8, 2913 (2008) .
  142. S. Dag, L.W. Wang, "Modelling of Nanoscale morphology of regioregular poly(3-hexylthiophene) on ZnO (10-10) surface", Nano Lett. 8, 4185 (2008).
  143. L.W. Wang, B. Lee, H. Shan, Z. Zhao, J. Meza, E. Strohmaier, D. Bailey, "Linear scaling 3D fragment method for large scale electronic structure calculations" Proc. 2008 ACM/IEEE Conf. Supercomp. (ACM Gordon Bell), Artcle 65 (2008).
  144. L.W. Wang, "Large scale ab initio nanostructure electronic structure calculations for energy applications" J. Phys: Conf. Series 125, 012059 (2008).
  145. Y. Zhang, A. Mascarenhas, L.W. Wang, "Interplay of alloying and ordering on the electronic structure of Ga_xIn_(1-x)P alloys", Phys. Rev. B 78, 235202 (2008).
  146. C. Yang, J. Meza, B. Lee, L.W. Wang, "A MATLAB toolbox for solving the Kohn-Sham equations", ACM Trans. on Math. Software 36, Article 10 (2009). [LBNL-63624].
  147. A. Garcia-Lekue, L.W. Wang, "Self-consistent non-equilibrium transport using planewaves" Comp. Mat. Sci. 45, 1016 (2009).
  148. L.W. Wang, "Ab initio calculation of shallow acceptor levels in Si", J. Appl. Phys. 105, 123712 (2009) .
  149. N. Vukmirovic, L.W. Wang, "Electronic structure of disordered conjugated polymers: polythiophenes" J. Phys. Chem. B 113, 409 (2009).
  150. B. Sadtler, D.O. Demchenko, H. Zheng, S.M. Hughes, M.G. Merkle, U. Dahmen, L.W. Wang, A.P. Alivisatos, "Selective facet reactivity during cation exchange in cadmium sulfide nanorods", J. Am. Chem. Soc. 131, 5285 (2009).
  151. F. Tao, S. Dag, L.W. Wang, Z. Liu, D.R. Butcher, M. Salmeron, G.A. Somorjai, "Restructuring of hex-Pt(100) under CO gas environments: formation of 2-D nanoclusters", Nano Lett. 9, 2167 (2009).
  152. L.W. Wang, "Computational challenges for nanostructure solar cells", Energy & Env. Sci. 2, 944 (2009).
  153. D. Alloyeau, B. Freitag, S. Dag, L.W. Wang, C. Kisielowski, "Atomic-resolution three dimensional imaging of germanium self-interstitials near a surface: Aberration-corrected transmission electron microscopy", Phys. Rev. B, 80, 014114 (2009).
  154. Y. Zhang, A. Mascarenhas, S.H. Wei, L.W. Wang, "Comparison of atomistic simulations and statistical theories for variable degree of long-range order in semiconductor alloys", Phys. Rev. B, 80, 045206 (2009).
  155. L.W. Wang, "Electronic structure calculations: divide and conquer for tractable computations", SciDAC review, number 14, Fall, page 22 (2009).
  156. N. Vukmirovic, L.W. Wang, "Chare carrier motion in disordered conjugated polymers: a multiscale ab-initio study", Nano Lett. 9, 3996 (2009).
  157. M.T. Sheldon, P.E. Trudeau, T. Mokari, L.W. Wang, A.P. Alivisatos, "Enhanced semiconductor nanocrystal conductance via solution grown contacts", Nano Lett. 9, 3676 (2009).
  158. X.W. Jiang, H.X. Deng, S.S. Li, J.W. Luo, L.W. Wang, "Quantum mechanical simulation of nanosized metal-oxide-semiconductor field effect transistor using empirical pseudopotentials: A comparison for charge density occupation methods", J. Appl. Phys. 106, 084510 (2009).
  159. Z. Zhao, J.C. Meza, B. Lee, H. Shan, E. Strohmaier, D.H. Bailey, L.W. Wang, "Large scale electronic structure calculations", J. Phys: Conf. Series, 180, 012079 (2009). 
  160. A. Canning, J. Shalf, L.W. Wang, H. Wasserman, M. Gajbe, "A comparison of different communication structures for scalable parallel three dimensional FFTs in first principle codes", Proceed. Parco09, Lyon France (2009).
  161. S. Dag, L.W. Wang, "Packing structure of Poly(3-hexylthiophene) crystal: ab initio and molecular dynamics studies", J. Phys. Chem. B, 114, 5997 (2010).
  162. M.G. Vargniory, C. Yang, A. Garcia-Lekue, L.W. Wang, "Calculation of complex band structure for plane-wave nonlocal pseudopotential Hamiltonian", Comp. Mater. Sci. 48, 544 (2010).
  163. S.Z. Wang, L.W. Wang, "Atomic and electronic structures of GaN:ZnO Alloys", Phys. Rev. Lett. 104, 065501 (2010).
  164. Y. Luo and L.W. Wang, "Electronic structures of CdSe/CdS core shell nanorods", ACS Nano. 4, 91 (2010).
  165. B. Lee, L.W. Wang, "Electronic structure of ZnTe:O and its usability for intermediate band solar cell", Appl. Phys. Lett. Appl. Phys. Lett. 96, 071903 (2010). 
  166. I.R. Franchini, G. Bertoni, A. Falqui. C. Giannini, L.W. Wang, L. Manna, "Colloidal PbTe-Au nanocrystal heterostructures", J. Mat. Chem. 20, 1357 (2010).
  167. F. Tao, S. Dag, L.W. Wang, Z. Liu, D.R. Butcher, H. Bluhm, M. Salmeron, G.A. Somorjai, "Break-up of stepped Pt catalyst surfaces by high CO coverage", Science 327, 850 (2010).
  168. L.W. Wang, "Novel computational methods for nanostructure electronic structure calculations", Ann. Rev. Phys. Chem. 61, 19, (2010).
  169. N. Vukmirovic, L.W. Wang, "Quantum Dots: Theory", Book Chapter (in press).
  170. N. Vukmirovic, L.W. Wang,  "Carrier heating in disordered conjugated polymers in electric field", Phys. Rev. B 81, 035210 (2010).
  171. D.H. Bailey, L.W. Wang, Z. Zhao, J. Meza, E. Strohmaier, B. Lee, "Tuning an electronic structure code". Book Chapter, in "Performance Science", Ed. D.H. Bailey, R. Lucas, 2010.
  172. I. Yamazaki, Z. Bai, H. Simon, L.W. Wang, K. Wu, "Adaptive projection subspace dimension for the thick-restart Lanczos method", Trans. Math. Soft. Vol.37, Number 3 (2010). 
  173. A. Garcia-Lekue, L.W. Wang, "Plane-wave-based electron tunneling through Au nanojunctions", Phys. Rev. B 82, 035410 (2010).
  174. L.W. Wang, "On the relationship between random phase approximation and the GW calculations", Phys. Rev. B 82, 115111 (2010).
  175. S. Dag, L.W. Wang, "Atomic and electronic structures of nano and amorphous CdS/Pt interfaces", Phys. Rev. B 82, 241303(R)  (2010).
  176. H.X. Deng, J. Li, S.S. Li, H. Peng, J.B. Xia, L.W. Wang, S.H. Wei, "Band crossing in isovalent semiconductor alloys with large size mismatch: First principles calculations of the electronic structure of Bi and N incorporated GaAs", Phys. Rev. B 82, 193204 (2010). 
  177. M. G. Vergniory, J. M. Granadino, A. Garcia-Lekue, L.W. Wang, "Molecular conductivity switching of two benzene rings under electric field", App. Phys. Lett. 97, 262114 (2010).
  178. H.X. Deng, J. Li, S.S. Li, H. Peng, J.B. Xia, L.W. Wang, S.H. Wei, "Band crossing in isovalent semiconductor alloys with large size mismatch: First principle calculations of the electronic structure of Bi and N incorporated GaAs", 82, 193204 (2010). 
  179. D.H. Bailey, L.W. Wang, Z. Zhao, J. Meza, E. Strohmaier, B. Lee, "Tuning an electronic structure code", a chapter in "Performance Tuning of Scientific Applications", Editors: D.H. Bailey, R. Lucas, S. William (Chapman & Hall, CRC Computational Science Series, 2010). 
  180. N. Vukmirovic, L.W. Wang, "Carrier hopping in disordered semiconducting polymers: How accurate is the Miller-Abrahams model?", App. Phys. Lett. 97, 043305 (2010).
  181. X.W. Jiang, S.S. Li, J.B. Xia, L.W. Wang, "Quantum mechanical simulation of electron transport in nanostructured devices by efficient self-consistent pseudopotential calculation", J. Appl. Phys. 109, 054503 (2011).
  182. N. Vukmirovic, L.W. Wang, "The density of states and wave function localization in disordered conjugated polymers: a large scale computational study", J. Phys. Chem. B 115, 1792 (2011).
  183. N. Vukmirovic, L.W. Wang, "Overlapping fragments method for electronic structure calculations of large systems", J. Chem. Phys. 134, 094119 (2011).
  184. S. Dag, S.Z. Wang, L.W. Wang, "Large surface dipole moment in ZnO nanorods", Nano Lett. 11, 2348 (2011).
  185. S. Xun, X. Song, H. Zheng, V.S. Battaglia, G. Liu, N. Vukmirovic, L.W. Wang, P. Olalde-Velasco, W.L. Yang, "Polymers with tailored electronic structure for ultra-high performance lithium battery electrodes" Advance Mat. 23, 4679 (2011).
  186. B. L.M. Hendriksen, F. Martin, Y. Qi, C. Mauldin, N. Vukmirovic, A. J. Katan, V. Altoe, S. Aloni, J.M.J. Frechet, L.W. Wang, M. Salmeron, "Electrical transport properties of oligothiophene based molecular films studied by current sensing atomic force microscopy", Nano Lett. 11, 4107 (2011).
  187. S.Z. Wang, L.W. Wang, "Charge flow model for atomic structures of nonisovalent alloys", Phys. Rev. B 83, 115208 (2011).
  188. S.Z. Wang, L.W. Wang, "Exciton dissociation in CdSe/CdTe heterostructure nanorods", J. Phys. Chem. Lett. 2, 1 (2011).
  189. Y. Zhang, L.W. Wang, "Insights into the global electronic structure of semiconductor alloys through direct large scale computations for III-V alloys GaxIn1-xP", Phys. Rev. B  83, 165208 (2011).
  190. H. Zheng, J. Baker, T. Miller, B. Sadtler, A. Lindenberg, L.W. Wang, C. Kisielowski, A.P. Alivisatos, "Observation of transient structural transformation dynamics in a single Cu2S nanorod by TEM", Science 333, 206 (2011).
  191. J.M. Granadino-Roldan, N. Vukmirovic, M. Fernandez-Gomez, L.W. Wang, "The role of disorder on the electronic structure of conjugated polymers: the case of poly-2,5-bis(phenylethyny)-1,3,4-thiadiazole", Phys. Chem. Chem. Phys. 13, 14500 (2011).
  192. I-H. Chu, M. Radulaski, N. Vukmirovic, H.-P. Cheng, L.W. Wang, "Charge transport in a quantum dot supercrystal", J. Phys. Chem. C 115, 21409 (2011).
  193. L. Wang, W. Jia, X. Chi, Y. Wu, W. Gao, L.W. Wang, "Large scale plane wave pseudopotential density functional theory calculations on GPU cluster" SC11 Proceedings of 2011 International Conference for High Performance Computing, Networking, Storage and Analysis (ACM, New York, NY, 2011). 
  194. S. Chen, L.W. Wang, "Intrinsic defects and electronic conductivity of TaON: First principles insights", Appl. Phys. Lett. 99, 222103 (2011).
  195. C. Li, J. Li, F. Wu, S.S. Li, J.B. Xia, L.W. Wang, "High capacity hydrogen storae in Ca decorated graphyne: A first principles study", J. Phys. Chem. C, 115, 23221 (2011).
  196. H. Zheng, J.B. Rivest, T. Miller, B. Sadtler, A. Lindenberg, L.W. Wang, C. Kisielowski, A.P. Alivisatos, "Observation of dynamic structural transformations in a copper sulfide nanorod by TEM", Microsc. Microanal. 17, 1644 (2011).
  197. X.W. Jiang, S.S. Li, L.W. Wang, "A comparative study for quantum transport calculations for nanosized field-effect transistors", Solid State Electron 68, 56 (2012).
  198. L.W. Wang, "High chalcocite Cu2S: A solid-liquid hybrid phase", Phys. Rev. Lett 108, 085703 (2012).
  199. S. Chen, L.W. Wang, "Thermodynamic oxidation and reduction potentials of photocatalytic semiconductors in aqueous solution", Chem. Mater. 24, 3659 (2012).
  200. A. Diamond, L. Corbellini, K.R. Balasubramaniam, S. Chen, S. Wang, T. Matthews, L.W. Wang, R. Ramesh, J.W. Ager, "Copper-alloyed ZnS as a p-type transparent conductinm" material", Phys. Status Solidi, 209, 2101 (2012).
  201. L.R. Baker, G. Kennedy, M. Van Spronsen, A. Hervier, X. Cai, S. Chen. L.W. Wang, G.A. Somorjai, "Furfuraldehyde hydrogeneraton on titanium oxide-supported platinum nanoparticles studied by sum frequency generation vibrational spectroscopy: acid-base catalysis explains the molecular origin of strong metal-support interactions" J. Amer. Chem. Soc. 134, 14208 (2012).
  202. L. Shi, L.W. Wang, "Ab initio calculations of deep level carrier nonradiative recombination rates in bulk semiconductors", Phys. Rev. Lett. 109, 245501 (2012).
  203. S. Chen, L.W. Wang, A. Walsh, X.G. Gong, S.-H. Wei, "Abundance of Cu_Zn+Sn_Zn and 2Cu_Zn+Sn_Zn defect clusters in kesterite solar cells", Appl. Phys. Lett. 101, 223901 (2012).
  204. H. Zheng, U. Mirsaidov, L.W. Wang, P. Matsudaira, "Electron beam manipulation of nanoparticles", Nano. Lett. 12, 5644 (2012).
  205. W. Jia, Z. Cao, L. Wang, J. Fu, X. Chi, W. Gao, L.W. Wang, "The analysis of a plane wave pseudopotential density functional theory code on a GPU machine", Comp. Phys. Comm. 184, 9 (2013)
  206. F.-J. Fan, L. Wu, M. Gong, G. Liu, Y.-X. Wang, S.-H. Yu. S. Chen. L.W. Wang, X.-G. Gong, "Composition and band-gap tunable synthesis of wurtzite-derived Cu2ZnSn(S1-xSex)4 nanocrystals: theoretical and experimental insigts", ACS Nano, 7, 1454 (2013).
  207. W. Wang, S. Chen, P.X. Yang, C.G. Duan, L.W. Wang, "Si:WO3 heterostructure for Z-scheme water splitting: an ab initio study" J. Mat. Chem. A 1, 1078 (2013).
  208. Z. Chen, X. Jiang, J. Li, S. Li, L.W. Wang, "PDECO: Parallel differential Evolution for Clusters", J. Comp. Chem. 34, 1046 (2013).
  209. G. Zhang, A. Canning, N. Gronbech-Jensen, S. Derenzo, L.W. Wang, "Shallow impurity level calculations in semiconductors using ab initio method", Phys. Rev. Lett 110, 166404 (2013).
  210. Y. Ke, F. Libisch, J. Xia, L.W. Wang, E. A. Carter, "Angular Momentum Dependent Orbital Free Density Functional Theory" Phys. Rev. Lett 111, 066402 (2013).
  211. X. Jiang, S.-S. Li, L.W. Wang, "A Small Box Fast Fourier Transformation Method for Fast Poisson Solutions in Large Systems" Comp. Phys. Comm. 184, 2693 (2013).
  212. C. Kisielowski, L.W. Wang, P. Specht, H. A. Calderon, B. Barton, B. Jiang, J. H. Kang, R. Cieslinski, "Real-time sub-angstrom imaging of reversible and irreversible conformations in Rhodium catalysts and graphene" Phys. Rev. B 88, 024305 (2013).
  213. W. Jia, J. Fu, Z. Cao, L. Wang, X. Chi, W. Gao, L.W. Wang, "Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines" J. Comp. Phys. 251, 102 (2013).
  214. A. Garcia-Lekue, D. Sanchez-Portal, A. Arnau, L.W. Wang, "Plane-Wave based electron tunneling through field emission resonance states" Phys. Rev. B 88, 155441 (2013).
  215. J. Ren, N. Vukmirovic, L.W. Wang, "Non adiabatic molecular dynamics simulation for carrier transport in a molecular monolayer" Phys. Rev. B 87, 205117 (2013)
  216. Z. Chen, X. Jiang, J. Li, S. Li, L.W. Wang, "Electron energy and angle distribution of GaAs photocathodes", J. Appl. Phys. 114, 033523 (2013).
  217. S.K. Mishra, D. Mazumdar, K. Tarafdar, L.W. Wang, S.D. Kevan, C. Sanchez-Hanke, A. Gupta, S. Roy, "Altered magnetism and new electronic length scales in magneto-electric La2/3Sr1/3MnO3-BiFeO3 heterointerface", New Journal of Phys. 15, 113042 (2013).
  218. S. Alayoglu, K. An, G. Melaet, S. Chen, F. Bernardi, L.W. Wang, A. Lindeman, N. Musselwhite, J. Guo, Z. Liu, M. Marcus, G. Somorjai, "Pt-mediated Reversible Reduction and Expansion of CeO2 in Pt Nanoparticle/mesoporous CeO2: In situ X-ray Spectroscopy and Diffraction Studies Under Redox (H2 and O2) Atmospheres" J. Phys. Chem. C, 117, 26608 (2013).
  219. M. Wu, X. Xiao, N. Vukmirovic, S. Xun, P. Das , X. Song, P. Olalde-Velasco, D. Wang, A. Weber, L.W. Wang, V. Battaglia, W. Yang, G. Liu, "Toward an Ideal Polymer Binder Design for High-Capacity Battery Anodes", J. Amer. Chem. Soc. 135, 12048 (2013).
  220. J. Kang, J. Li, S.-S. Li, J.-B. Xia, L.W. Wang, "Electronic structural Moire pattern effects on MoS2/MoSe2 2D heterostructures" Nano Lett. 13, 5485 (2013).
  221. C. Krisielowski, L.W. Wang, P. Specht, J.H. Kang, R. Cieslinski, "Probing the Onset of Functional Behavior by Exciting Reversible Atom Displacements Using Variable Voltage and Dose Rates", Microsc. Microanal. 19, 1210 (2013).
  222. M. Scheele, D. Hanifi, D. Zherebetskyy, S. Chourou, S. Axnanda, B. Rancatore, K. Thorkelsson, T. Xu, Z. Liu, L.W. Wang, Y. Liu, P. Alivisatos, "PbS Nanoparticles Capped with Tetrathiafulvalenetetracarboxylate - Utilizing Energy Level Alignment for Efficient Carrier Transport", ACS Nano 8, 2532 (2014).
  223. P. Narang, S. Chen. N.C. Coronel, S. Gul, J. Yano, L.W. Wang, N.S. Lewis, H.A. Atwater, "Band Gap Tunability in Zn(Sn,Ge)N2 semiconductor alloys", Adv. Mat. 26, 1235 (2014).
  224. S. Chen, P. Narang, H.A. Atwater, L.W. Wang, "Phase Stability and Defect Physics of Ternary ZnSnN2 Semiconductor: First Principles Insights", Adv. Mat. 26, 311 (2014).
  225. X.W. Jiang, J. Gong, N. Xu, S.S. Li, L.W. Wang, "Enhancement of band-to-band tunneling in mono-layer transition metal dichalcogenides two-dimensional materials by vacancy defects", Appl. Phys. Lett. 104, 023512 (2014).
  226. Z. Chen, X. Jiang, S. Dong, J. Li, S.S. Li, L.W. Wang, "Insight into the photoelectron angular dependent energy distribution of negative-elecron-affinity InP photocathodes", App. Phys. Lett. 104, 021120 (2014).
  227. E.B. Kandemir,B. Gonul, G.T. Barkema,K.M. Yu, W. Walukiewiez, L.W. Wang, "Modeling of the atomic structure and electronic properties of amorphous GaN_(1-x)As_x", Comp. Mat. Sci. 82, 100 (2014).
  228. S. Chen, L.W. Wang, "Double-hole induced O-O dimerization in transition metal oxides" Phys. Rev. B 89, 014109 (2014).
  229. Z. Wang, X.W. Jiang, S.S. Li, L.W. Wang, "An efficient atomistic quantum mechanical simulation on InAs band-to-band tunneling field-effect transistors", Appl. Phys. Lett. 104, 123504 (2014).
  230. I.H. Chen, J. Trinastic, L.W. Wang, H.P. Cheng, "Using light-switching molecules to modulate charge mobility in a quantum dot array", Phys. Rev. B 89, 115415 (2014).
  231. D. Zherebetskyy, L.W. Wang, "In-gap states in electronic structure of nonpolar surfaces of insulating metal oxides", Adv. Mat. Interf. (in press) (DOI: 10.1002/admi.201300131).
  232. K. Tarafder, Y. Surendranath, J.H. Olshansky, A.P. Alivisatos, L.W. Wang, "Hole transfer dynamics from a CdSe/CdS quantum rod to a tethered ferrocene derivative", J. Am. Chem. Soc. 136, 5121 (2014).
  233. D. Zherebetskyy, M. Scheele, Y. Zhang, N. Bronstein, C. Thompson, D. Britt, M. Salmeron, P. Alivisatos, L.W. Wang, "Hydroxylation of the surface of PbS nanocrystals passivated with oleic acid", Science 344, 1380 (2014).
  234. H. Xin, S. Alayoglu, R. Tao, A. Genc, C.M. Wang, L. Kovarik, E.A. Stach, L.W. Wang, M. Salmeron, G. Somorjai, H. Zheng, "Revealing the atomic restructuring of Pt-Co nanoparticles", Nano Lett. 14, 3203 (2014).
  235. S. Wang, B. Kavaipatti, S.-J. Kim, X. Pan, R. Ramesh, J.W. Ager III, L.W. Wang, "Atomic and electronic structures of lattice mismatched Cu2O/TiO2 interfaces", Appl. Phys. Lett. 104, 211605 (2014).
  236. H.-G. Liao, D. Zherebetskyy, H. Xin, C. Czarnik, P. Ercius, H. Elmlund, M. Pan, L.W. Wang, H. Zheng, "Facet development during platinum nanocube growth", Science 345, 6199 (2014).
  237. H. Wang, A. Sapi, C. Thompson, F. Liu, D. Zherebetskyy, J. Krier, L. Carl, X. Cai, L.W. Wang, G. Somorjai, "Dramatically different kinetics and mechanism at solid/liquid and solid/gas interfaces for catalytic isopropanol oxidation over size-controlled plantinum nanoparticles", J. Am. Chem. Soc. 136, 10515 (2014).
  238. B. He, D. Zherebetskyy, A.H. Pun, L.M. Klivansky, A. McGough, C. Zhu, L.W. Wang, Y. Liu, "New form of an old natural dye: bay-annulated indigo (BAI) as an excellent electron accepting unit for high performance organic semiconductors, J. Am. Chem. Soc. 136, 15093 (2014).
  239. L.W. Wang, "Divide and conquer quantum mechanical material simulations with exascale supercomputers", Nat. Sci. Rev. 1, 604 (2014).
  240. J. Ma, L.W. Wang, "The role of the isolated 6s states in BiVO4: electronic and atomic structures", Appl. Phys. Lett. 105, 172102, (2014).
  241. Z. Chen, J. Li, S. Li, L.W. Wang, "Approximate Hessian for accelerating ab initio structure relaxation by force fitting", Phys. Rev. B 89, 144119 (2014).
  242. B. Huang, S. Chen. H.X. Deng, L.W. Wang, M.A. Contreras, R. Noufi, S.H. Wei, "Origin of reduced efficiency in Cu(In,Ga)Se2 solar cells with high Ga concentration: Alloy solubility versus intrinsic defects, IEE Journal of Photovoltaics, 4, 477 (2014).
  243. J. Ma, L.W. Wang, "Nanoscale charge localization induced by random orientations of organic molecules in CH3NH3PbI3 hybrid perovskite material" Nano Lett., 15, 248 (2015).
  244. H.H. Pham, L.W. Wang, "Oxygen vacancy and hole conduction in amorphous TiO2", Phys. Chem. Chem. Phys. 17, 541 (2015).
  245. Z. Wang, S.S. Li, L.W. Wang, "An efficient real-time time-dependent DFT method and its applications to ion-2D material collision", Phys. Rev. Lett. 114, 063004 (2015).
  246. C. Barrett, L.W. Wang, "A double charge model for classical force field simulations" Phys. Rev. B 91, 23507 (2015)
  247. L.W. Wang, "Full selfconsistent solution of the Dyson equation within GW approximation using a plane wave basis set" Phys. Rev. B, 91, 125135 (2015).
  248. H.H. Pham, L.W. Wang, "Electronic structures and current conductivities by B, C, N and F defects in amorphous titanium dioxide", Phys. Chem. Chem. Phys. 17, 11908 (2015).
  249. B. He, J. Dai, D. Zherebetskyy, T.L. Chen, B.A. Zhang, S.J. Teat, Q. Zhang, L.W. Wang, Y. Liu, "A divergent route to core- and peripherally functionalized diazacoronenes that act as colorimetric and fluorescence proton sensors", Chem. Sci. 6, 3180 (2015).
  250. Z. Gui, L.W. Wang, L. Bellaiche, "Electronic properties of electrical vortices in ferroelectric nanocomposites from large-scale ab-initio computations", Nano Lett. 15, 3224 (2015).
  251. L. Shi, K. Xu, L.W. Wang, "A comparative study of ab initio nonradiative recombination rate calculations under different formalisms", Phys. Rev. B 91 205315 (2015).
  252. Y. Zhang, D. Zherebetskyy, N. Bronstein, S. Barja, L. Lichtenstein, D. Schuppisser, L.W. Wang, A.P. Alivisatos, M. Salmeron, "Charge percolation pathways guided by defects in quantum dot solids", Nano Lett. 15, 3249 (2015) .
  253. A. Garcia-Lekue, M.G. Vergniory, X.W. Jiang, L.W. Wang, "Ab initio quantum transport calculations using plane waves", Progess in Surface Science 90, 292 (2015).
  254. A. Loiudice, J. Ma, W.S. Drisdell, T.M. Mattox, T. Thao, J.K. Cooper, C. Giannini, J. Yano, L.W. Wang, I.D. Sharp, R. Buonsanti, "Band gap tunnability in Sb-alloyed BiVO4 quaternary oxides as visible-light absorbers for solar fuel applications" Adv. Mat. 27, 6733 (2015)
  255. L. Chen, J. Yang, S. Klaus, L. Lee, R. Woods-Robinson, J. Ma, Y. Lum, J. Cooper, F. Toma, L.W. Wang, I. Sharp, A. Bell, J. Ager, "P-type transparent conducting oxide n-type semiconductor heterojunctions for efficient and stable solar water oxidation" J. Amer. Chem. Soc. 137, 9595 (2015).
  256. J. Wang, Y. Zhang, L.W. Wang, "Systematic approach for simultaneously correcting the band-gap and p-d separation errors of common cation III-V or II-VI binaries in density functional theory calculations within a local density approximation", Phys. Rev. B 92, 045211 (2015).
  257. L. Dou, A.B. Wong, Y. Yu, M. Lai, N. Kernienko, S.W. Eaton, A. Fu, C.G. Bischak, J. Ma, T. Ding, N. So. Ginsberg, L.W. Wang, A.P. Alivisatos, P. Yang, "Atomically thin two-dimensional organic-inorganic hybrid perovskites", Science 349, 6255 (2015).
  258. J. Zheng, Y. Hou, Y. Duan, X. Song, Y. Wei, T. Liu, J. Hu, H. Guo, Z. Zhou, L. Liu, Z. Chang, X. Wang, D. Zherebetskyy, Y. Fang, Y. Li, K. Xu, L.W. Wang, Y. Wu, F. Pan, "Janus solid-liquid interface enabling ultra-high charging and discharging rate for advanced lithium-ion batteries", Nano Lett. 15, 6102 (2015).
  259. X.W. Jiang, J.W. Luo, S.S. Li, L.W. Wang, "How good is Mono-layer transition-metal dischalcogenide tunnel field-effect transitors in sub-10 nm? -- an ab initio simulation study", IEDM, 2015, pp.12.4, DOI:10.1109/IEDM.2015.7409683.
  260. H.H. Pham, L.W. Wang, "DFT+U studies of Cu doping and p-type compensation in crystalline and amorphous ZnS", Phys. Chem. Chem. Phys. 17, 26270 (2015).
  261. J. Ma, L.W. Wang, "Interplay between plasmon and single-particle excitations in a metal nanocluster", Nature Comm. 6, 10107 (2015) (DOI:10.1038/ncomms10107).
  262. D. Zherebetskyy, Y. Zhang, M. Salmerson, L.W. Wang, "Tolerance of intrinsic defects in PbS quantum dots", J. Phys. Chem. Lett. 6, 4711 (2015) .
  263. Y. Zhang, D. Zherebetskyy, N.D. Bronstein, S. Barja, L. Lichtenstein, A.P. Alivisatos, L.W. Wang, M. Salmeron, "Molecular oxugen induced in-gap states in PbS quantum dots", ACS Nano. 9, 10445 (2015).
  264. A. Andre, D. Zherebetskyy, D. Haifi, B. He, M.S. Khoshkhoo, M. Jankowski, T. Chassee, L.W. Wang, F. Schreiber, A. Salleo, Y. Liu, M. Scheele, "Toward conductive mesoscrystalline assemblies: PbS nanocrystals cross-linked with tetrathiafulavalene Dicarboxylate", Chem. Mater. 27, 8105 (2015).
  265. J.H. Yang, L. Shi, L.W. Wang, S.H. Wei, "Non-radiative carrier recombination enhanced by two-level process: a first-principle study", Scientific Report, 6, 21712 (2016).
  266. B. Eren, D. Zherebetskyy, L.L. Patera, C.H. Wu, L.W. Wang, G.A. Somorjai, M. Salmeron, "Activation of Cu(111) surface by decomposition into nanoclusters driven by CO absorption", Science 351, 475 (2016).
  267. C. Barrett, L.W. Wang, "A systematic fitting procedure for accurate force field models to reproduce ab initio phonon spectra of nanostructures". Comp. Phys. Comm. 200, 27 (2016).
  268. S.W. Eaton, M. Lai, N. Gibson, A.B. Wong, L. Dou, J. Ma, L.W. Wang, S.R. Leone, P. Yang, "Lasing in robust cesium lead halide perovskite nanowires", PNAS, 113, 1993 (2016).
  269. B. He, D. Zherebetskyy, H. Wang, M.A. Kolaczkowski, L.M. Klivansky, T. Tan, L.W. Wang, Y. Liu, "Rational tuning of high-energy visible light absorption for panchromatic small molecules by a two-dimensional conjugated approach", Chem. Sci. 7, 3857 (2016).
  270. J. Ma, L.W. Wang, "Using Wannier functions to improve solid band gap predictions in density functional theory", Sci. Report, 6, 24924 (2016).
  271. B. Eren, D. Zherebetskyy, Y. Hao, L.L. Patera, L.W. Wang, G.A. Somorjai, M. Salmeron, "One-dimensional nanoclustering of the Cu(100) surface under CO gas in the mbar pressure range", Surf. Sci. 651, 210 (2016).
  272. J. Kang, L.W. Wang, "Robust band gap of TiS3 nanofilms", Phys. Chem. Chem. Phys. 18, 14805 (2016).
  273. M. Chen, X.-W. Jiang, H. Zhuang, L.W. Wang, E.A. Carter, "Petascale orbital-free density functional theory enabled by small-box algorithms", J. Chem. Theory Comput. 12, 2950 (2016).
  274. B. Zhang, J. Zheng, X. Li, Y. Fang, L.W. Wang, Y. Lin, F. Pan, "Tuning band alignment by CdS layers using a SILAR method to enhance TiO2/CdS/CdSe quantum-dot solar cell performance", Chem. Commun. 52, 5706 (2016).
  275. Z. Mei, B. Zhang, J. Zheng, S. Yuan, Z. Zhuo, X. Meng, Z. Chen, K. Amine, W. Yang, L.W. Wang, W. Wang, S. Wang, Q. Gong, J. Li, F.S. Liu, F. Pan, "Tuning Cu dopant of Zn0.5Cd0.5S nanocrystals enables high-performance photocatalytic H2 evolution from water splitting under visible-light irradiation", Nano Energy 26, 405 (2016).
  276. J. Ma, Z.F. Liu, J.B. Neaton, L.W. Wang, "The energy level alignment at metal-molecule interfaces using Wannier-Koopmans method", Appl. Phys. Lett. 108, 262104 (2016).
  277. H. Wei, J.W. Luo. S.S. Li, L.W. Wang, "Revealing the origin of fast electron transfer in TiO2-based Dye-sensitized solar cells", J. Am. Chem. Soc. 138, 8165 (2016).
  278. W. Jia, X. Chi, L.W. Wang, "GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations", Comp. Phys. Comm. 211,8 (2016)
  279. H.H. Pham, M.-J. Chen, H. Frei, L.W. Wang, "Surface proton hopping and fast-kinetics pathway of water oxidation on Co3O4 (001) surface", ACS Catal. 6, 5610 (2016).
  280. S.N. Raja, D. Zherebetskyy, S. Wu, P. Ercius, A. Powers, A.C.K. Olson, D.X. Du, L. Lin, S. Covindjee, L.W. Wang, T. Xu, A.Pl Alivisatos, R.O. Richie, "Mechanism of local stress sensing in multifunctional polymer films using flurescent tetrapod nanocrystls", Nano Lett. 16, 5060 (2016).
  281. B. Li, L. Huang, G. Zhao, Z. Wei, H. Dong, W. Hu, L.W. Wang, J. Li, "Large-size 2D beta-Cu2S nanosheets with giant phase transition temperature lowering (120 K) synthesized by a novel method of super-cooling chemical vapor deposition, Adv. Mat. 28, 8271 (2016)
  282. H. Cao, Z. Yu, P. Lu, L.W. Wang, "Fully converged plane-wave-based self-consistent GW calculations of periodic solids", Phys. Rev. B 95, 035139 (2017)
  283. J. Kang, L.W. Wang, "High Defect Tolerance in Lead Halide Perovskite CdPbBr3", J. Phys. Chem. Lett. 8, 489 (2017).
  284. G. Bi, J. Kang, L.W. Wang, "High velocity proton collision with liquid lithium: a time dependent density functional theory study", Phys. Chem. Chem. Phys. 19, 9053 (2017).
  285. Z. Chen, J. Li, S.S. Li, L.W. Wang, "Glass-like energy and property landscape of Pt nanoclusters", Nano. Res. 10, 2721 (2017).
  286. X. Liu, B. He, C. Anderson, J. Kang, T. Chen, J. Chen, S. Feng, L. Zhang, M. Kolaczkowski, S. Teat, M. Brady, C. Zhu, L.W. Wang, J. Chen, Y. Liu, "para-Azaquinodimethane: a Compact Quinodimethane Variant as an Ambient Stable Building Block for High Performance Low Band Gap Polymers", J. Amer. Chem. Soc. 139, 8355 (2017).
  287. J. Ma, L.W. Wang, "The Nature of Electron Mobility in Hybrid Perovskite CH3NH3PbI3", Nano. Lett. 17, 3646 (2017).
  288. Z. Chen, W. Jia, X. Jiang, S.S. Li, L.W. Wang, "SGO: a fast engine for ab initio atomic structure global optimization by differential evolution", Comp. Phys. Comm. 219, 35 (2017).
  289. M. Weng, S. Li, J. Ma, J. Zheng, F. Fan, L.W. Wang, "Wannier Koopman method calculations of the band gaps of alkali halides", Appl. Phys. Lett. 111, 054101 (2017)
  290. J. Kang, L.W. Wang, "First-principles Green-Kubo method for thermal conductivity calculation", Phys. Rev. B 96, 020302(R) (2017).
  291. P. CI, Y. Chen, J. Kang, R. Suzuki, H.S. Choe, J. Suh, C. Ko, T. Park, K. Shen, Y. Iwasa, S. Tongay, J. W. Ager III, L.W. Wang, J. Wu, "Quantifying van der Waals interactions in layered transition metal dechalcogenides from pressure-enhanced valence band splitting", Nano Lett. 17, 4982 (2017).
  292. M.J. Jurow, T. Lampe, E. Penzo, J. Kang, M. A. Koc, T. Zechel, Z. Nett, M. Brady, L.W. Wang, A.P. Alivisatos, S. Cabrini, W. Brutting, Y. Liu, "Tunable Anisotropic Photon Emission from Self Organized CsPbBr3 Perovskite Nanocrystals", Nano Lett. 17, 4534 (2017).
  293. J. Kang, L.W. Wang, "Dynamic Disorder and Potential Fluctuation in Two-Dimensional Perovskite", J. Phys. Chem. Lett. 8, 3875 (2017).
  294. Z.Q. Fan, X.W. Jiang, J. Luo, L.Y. Jiao, R. Huang, S.S. Li, L.W. Wang, "Schottky-Barrier FETs based on in-Plane 1T/2H Heterojunctions of Transition-Metal Dichalcogenides", Phys. Rev. B 96, 165402 (2017).
  295. Z. Cheng, Z.H. Chen, Z.Q. Liu, M.E. Holtz, C.J. Li, X. R. Wang, W.M. Lu, M. Motapothula, L.S. Fan, J.A. Turcaud, L.R. Dedon, C. Frederick, R.J. Xu, R. Gao, A.T. N'Diaye, F. Arenholz, J.A. Mundy, T. Venkatesan, D.A. Muller, L.W. Wang, J. Liu, L.W. Martin, "Electronic Accumulation and Emergent Magnetism in LaMnO3/SrTiO3 Heterostructures", Phys. Rev. Lett. 119, 156801 (2017).
  296. Z. Chen, J. Li, S.S. Li, L.W. Wang, "A curved line minimization method for atomic structure relaxation" Phys. Rev. B, 96, 115141 (2017).
  297. H.S. Zhang, L. Shi, X.B. Yang, Y.J. Zhao, K. Xu, L.W. Wang, "First-principles calculations of quantum efficiency for point defects in semiconductors: the example of yellow luminance by GaN: C_N+O_N and GaN:C_N", Adv. Optical Mater. 1700404 (2017).
  298. Y. Feng, W.B. Liao, J. Zheng, L.W. Wang, Y. Zhang, J. Sun, F. Pan, "Nanocrystals generated under tensile stress in metallic glasses with phase selectivity" Nanoscale, 9, 15542 (2017).
  299. F. Zheng, H.H. Pham, L.W. Wang, "Effects of the c-Si/a-SiO2 interface atomic structure on its band alignment: an ab initio study", Phys. Chem. Chem. Phys. 19, 32617 (2017).
  300. Y. Duan, B. Zhang, J. Zheng, J. Hu, J. Wen, D.J. Miller, P. Yan, T. Liu, H. Guo, W. Li, X. Song, Z. Zhuo, C. Liu, H. Tang, R. Tan, Z. Chen, Y. Ren, Y. Lin, W. Yang, C.M. Wang, L.W. Wang, J. Lu, K. Amine, F. Pan, "Excess Li-ion storage on nanocrystal reconstructed surface to boost battery performance", Nano Lett. 17, 6018 (2017).
  301. M. Weng, S. Li, J. Zheng, F. Wang, L.W. Wang, "Wannier Koopmans method calculations of 2D material band gaps", J. Phys. Chem. Lett. 9, 281 (2017).
  302. A. Ceballos, Z. Chen, O. Schneider, C. Bordel, L.W. Wang, and F. Hellman, "Effect of Strain and Thickness on the Transition Temperature of Epitaxial FeRh Thin-Films", Appl. Phys. Lett. 111, 172401 (2017).
  303. L. Yang, J. Zheng, M. Xu, Z. Zhuo, W. Yang, L.W. Wang, L. Dai, J. Lu, K. Amine, F. Pan, "Short hydrogen bonds on reconstructed nanocrystal surface enhance exygen evolution activity", ACS Catal. 8, 466 (2018).
  304. L. Zhang, D. Sun, J. Kang, J. Feng, H.A. Bechtel, L.W. Wang, E.J. Cairins, J. Guo, "Electrochemical reaction mechanism of the MoS2 electrode in a lithium ion cell revealed by in situ and operando X-ray absorption spectroscopy", Nano Lett, 18, 1466 (2018).
  305. J. Wu, L.W. Wang, "2D framworks C2N as a potential cathode for lithium sulfur batteries: an an initio density functional study", J. Mat. Chem. A 6, 2984 (2018).
  306. Y. Li, F. Ma, L.W. Wang, "Phosphorene oxides as promising cathode material for sealed non-aqueous Li-oxyen battery", J. Mat. Chem. A 6, 7815 (2018).
  307. S. Banerjee, X. Jiang, L.W. Wang, "Designing porous-crystalline structure of beta-Ga2O3: a potential approach to tune its opto-electronic properties", Phys. Chem. Chem. Phys. 20, 9471 (2018).
  308. F. Liu, H.L. Han, L.M. Carl, D. Zherebetskyy, K. An, L.W. Wang, G.A. Somorjai, "Catalytic 1-Propanol oxidation on size-controlled platinum nanoparticles at solid-gas and solid-liquid interaces: significant differences in kinetics and mechanisms", J. Phys. Chem. C, DOI:10.1021/acs.jpcc.8b00405(2018)
  309. L. Shi, K. Xu, L.W. Wang, "Reply to: Comment on 'Comparative study of ab initio nonradiative recombination rate calculations under different formalism'", Phys. Rev. B 97, 077302 (2018)
  310. G. Li, Y. Zhao, S. Zeng, M. Zulfiqar, L.W. Wang, J. Ni, "Lattice-matched heterojunctions between blue phosphorene and MXene Y2CX2 (X=F,O and Y=Zr,Hf)", Comp. Mat. Sci. 152, 256 (2018)
  311. A.B. Wong, Y. Bekenstein, J. Kang, C.S. Kley, D. Kim, N.A. Gibson, D. Zhang, Y. Yu. S.R. Leone, L.W. Wang, A.P. Alivisatos, P. Yang, "Strongly quantum confined colloidal Ceisum Tin Lodide perovskite Nanoplates: Lessons for reducing defect density and improving stability", Nano Lett. 18, 2060 (2018)
  312. L. Zhang, D. Sun, J. Kang, H.T. Wang, S.H. Hsieh, W.F. Pong, H.A. Bechtel, J. Feng, L.W. Wang, E.J. Cairns, J. Guo, "Tracking the chemical and structureal evolution of the TiS2 eletrode in the lithium0ion cell using operando X-ray absorption spectroscopy", Nano Lett. 18, 4506 (2018).
  313. G. Gao, F. Pan, L.W. Wang, "Theoretical investigation of 2D hexaaminobenzene coordination polymers as Li-S battery", Adv. Energy Mat. 8, 1801823 (2018)
  314. Z. Chen, Z. Chen, C.Y. Kuo, Y. Tang, L.R. Dedon, Q. Li, L. Zhang, C. Klewe, Y.L. Huang, B. Prasad, A. Farhan, M. Yang, J. D. Clarkson, S. Das, S. Manipatruni, A. Tanaka, P. Shafer, E. Arenholz, A. Scholl, Y.H. Chu, Z.Q. Qiu, Z. Hu, L.H. Hjeng, R. Ramesh, L.W. Wang, L.W. Martin, "Complex strain evolution of polar and magnetic order and control of spin orientation in multiferroic BiFeO3 think films", Nat. Commun. 9, 3764 (2018)
  315. T.G. Kim, D. Zherebetskyy, Y. Bekenstein, M.H. Oh, L.W. Wang, E. Jang, A.P. Alivisaos, "Trap Passivation in Indium-Based Quantum Dots through Surface Fluorination: Mechanism and Applications", ACS Nano 12, 11529 (2018).
  316. S. Li, M. Weng, J. Jie, J. Zheng, F. Pan, L.W. Wang, “Wannier-Koopmans method calculations of organic molecule crystal band gaps”, Europ. Phys. Lett. 123, 37002 (2018)
  317. Z. Chen, L.W. Wang, "Material Genome exploraton and new phases of two-dimensional MoS2, WS2 and ReS2 monolayers", Chem. Mater. 18, 6242 (2018)
  318. Q. Kong, W. Lee, M. Lai, C.G. Bischak, G. Gao, A.B. Wong, T. Lei, Y. Yu, L.W. Wang, M.S. Ginsberg, P. Yang, "Phase-transition-induced p-n junction in single halide perovskite nanowire", PNAS, 115, 06515 (2018).
  319. C.L. Sun, L.P. Liu, F. Tian, F. Ding, L.W. Wang, "Charge patching method for the calculation of electronic structure of polypeptides", Phys. Chem. Chem. Phys. 20, 23301 (2018).
  320. W. Jia, D. An, L.W. Wang, L. Lin, "Fast real-time time-dependent density funcitonal theory calculations with the parallel transport gauge", J. Chem. Theory Comput. 14, 5645 (2018).
  321. L. Liu, Z. Chen, Y. Yao, L.W. Wang, "Force field preconditioned ab initio structure relaxation method", Phys. Rev. B 98, 144109 (2018).
  322. Y. Huang, Y. Chen, T. Cheng, L.W. Wang, W.A. Goddard III, "Identification of the selective sites for electrochemical reduction of CO to C_2+ products on Copper nanoparticles by combining reactive force fields, density functional theory and machine learning", ACS Energy Lett. 3, 2983 (2018).
  323. R. Walter, S. Prokhorenko, Z. Gui, Y. Nahas, L.W. Wang, L. Bellaiche, "Temperature and electric field control of the bandgap in electrotoroidic nanocomposites by large-scale ab initio methods", Ferroelectrics 535,93 (2018)
  324. D.P. Nenon, K. Pressle, J. Kang, B.A. Koscher, J.B. Olshansky, W.T. Osowiecki, M.A. Koc, L.W. Wang, A.P. Alivisatos, "Design principles for trap-free CsPbX3 nanocrystals: enumerating and eliminating surface halide vacancies with softer Lewis bases", J. Amer. Chem. Soc. 140, 17760 (2018).
  325. D. Chen, J. Jie, M. Weng, S. Li, D. Chen, F. Pan, L.W. Wang, "High throughput identification of Li ion diffusion pathways in typical solid state electrolytes and electrode materials by BV-Ewald method", J. Mat. Chem. A, 7, 1300 (2019).
  326. Y. Zhou, G. Gao, Y. Li, W. Chu, L.W. Wang, "Transition-metal single atoms in nitrogen-doped graphenes as efficient active centers for water splitting: a theoretical study", Phys. Chem. Chem. Phys. 21, 3024 (2019).
  327. Y. Tsao, M. Lee, E.C. Miller, G. Gao, J. Park, S. Chen, T. Katsumata, H. Tran, L.W. Wang, M.F. Toney, Y. Cui, Z. Bao, "Designing a quinone-based redox mediator to faciliate Li2S oxidation in Li-S batteries", Joule 3, 872 (2019).
  328. Y. Huang, J. Kang, W.A. Goddard III, L.W. Wang, "Density functional theory based neural network force fields from energy decompositions", Phys. Rev. B 99, 064103 (2019).
  329. X. Hou, J. Kang, H. Qin, X. Chen, J. Ma, J. Zhou, L. Chen, L. Wang, L.W. Wang, X. Peng, "Engineering Auger recombination in colloidal quantum dots via dielectric screening", Nat. Commun. 10, 1750 (2019).
  330. F. Zheng, L.W. Wang, "Large polaron formation and transport in organometal halide perovskite", J. Energy Environ. Sci. 12, 1219 (2019).
  331. Y.Y. Liu, F. Zheng, X. Jiang, J.W. Luo, S.S. Li, L.W. Wang, "Ab initio investigation of charge trapping across the crystalline-Si amorphous-SiO2 interface", Phys. Rev. Applied, 11, 044058 (2019).
  332. Y. Zhou, G. Gao, J. Kang, W. Chu, L.W. Wang, "Transition metal embedded two-dimensional C3N as highly active electrocatalysts for oxygen evolution and reduction reactions", J. Mater. Chem. A 7, 12050 (2019).
  333. J. Kang, L.W. Wang, "Nonadiabatic molecular dynamics with decoherence and detailed balance under a density matrix assemble formalism", Phys. Rev. B 99, 224303 (2019).
  334. B. Zhang, L. Yang, L.W. Wang, F. Pan, "Cooperative transport enabling fast Li-ion diffusion in Thio-LISICON Li10SiP2S12 solid electrolyte", Nano Energy 62, 844 (2019).
  335. J. Jie, Z. Hu, G. Qian, M. Weng, S. Li, S. Li, M. Hu, D. Chen, W. Xiao, J. Zheng, L.W. Wang, F. Pan, "Discovery unusual structures from exception using big data and machine learning techniques", Sci. Bulletin, 64, 612 (2019).
  336. J. Jie, M. Weng, S. Li, D. Chen, S. Li, W. Xiao, J. Zheng, F. Pan, L.W. Wang, "A new MaterialGo database and its comparison with other high-throughput electronic structure databases fir their predicted energy band gaps", Sci. China Tech. Sci. (2019).
  337. Y. Wang, X. Peng, A. Abelson, P. Xiao, C. Qian, L. Yu, C. Ophus, P. Ercius, L.W. Wang, M. Law, H. Zheng, "Dynamic deformability of individual PbSe nanocrystals during superlattice phase transitions", Science Adv. 5, eaaw5623 (2019).
  338. J. Yang, Z. Zheng, J. Kang, S. Betzler, C. Czarnik, X. Zhang, C. Ophus, C. Yu, K. Bustillo, M. Pan, J. Qiu, L.W. Wang, H. Zheng, "Formation of two-dimensional transition metal oxide nanosheets with nanoparticles as intermediates", Nature Mat. 18, 970 (2019).
  339. Z. Chen, L.W. Wang, "The role of initial magnetic disorder in the laser-induced demagnetization: an ab initio study of the demagnetization mechanisms" Science Adv. 5, eaau8000, (2019).
  340. W. Jia, L.W. Wang, L. Lin, "Parallel transport time-dependent density functional theory calculations with hybrid functional on Summit", SC19, Article No:79, (
  341. M. Do, I. Kim, M. Kolaczkowski, J. Kang, G. Kamat, Z. Yuan, N. Barchi, L.W. Wang, Y. Liu, M. Jurow, C. Sutter-Fella, "Low-Dimensional Perovskite Nanoplatelet Synthesis Using In-Situ Photophysical Monitoring to Establish Controlled Growth", Nanoscale 11, 17262 (2019).
  342. W. Bao, X. Liu, F. Xue, F. Zheng, F. Tao, S. Wang, Y. Xia, M. Zhao, J. Kim, S. Yang, Q. Li, Y. Wang, Y. Wang, L.W. Wang, A. MacDonald, X. Zhang, "Observation of Rydberg exciton polaritons and their condensate in a perovskite cavity", PNAS 116, 20274 (2019).
  343. S. Banerjee, X. Zhang, L.W. Wang, "Motif based design of a mixed oxygen-sulfur framework towards improved stability and record high Li-ion conductivity", Chem. Mater. 31, 7265 (2019).
  344. Y. Zhang, J. Kang, O. Pluchery, L. Caillard, Y. Chabal, L.W. Wang, J. Fernandez Sanz, M. Salmeron, "Nanoimaging of Organic Charge Retention Effects: Implications for Nonvolatile Memory, Neuromorphic Computing, and High Dielectric Breakdown Devices", ACS Appl. Nano Mater. 2, 4711 (2019).
  345. Z. Chen, J.W. Luo, L.W. Wang, "Revealing angular momentum transfer channels and timescales in the ultrafast demagnetization process of ferromagnetic semiconductors", PNAS, 116, 19258 (2019).
  346. L.W. Wang, "Some recent advances in ab initio calculations of nonradiative decay rates of point defects in semiconductors", J. Semicond. 40, 091101 (2019).
  347. Y. Zhou, G. Gao, J. Kang, W. Chu, L.W. Wang, "Computational screening of transition-metal single atoms doped C9N4 monolayer as efficient electrocatalysts for water splitting", Nanoscale, 11, 18169 (2019).
  348. M. Ye, X. Jiang, S.S. Li, L.W. Wang, "Large-scale ab initio quantum transport simulation of nanosized copper interconnects: the effects of defects and quantum interferences", IEDM, 2019 (DOI:10.1109/IEDM19573.2019.8993549).
  349. Z. Cai, S. Chen, L.W. Wang, "Dissociation path competition of radiolysis-ionization induced molecule damage under electron beam illumination", Chem. Sci. 10, 10706 (2019).
  350. F. Zheng, L.W. Wang, "Ultrafast hot carrier injection in Au/GaN: the role of band bending and the interface band structure", J. Phys. Chem. Lett. 10, 6174 (2019).
  351. Y.T. Li, L. Ding, D.H. Li, J. Kang, L.Z. Li, L. Ren, Z.Y. Ju, M.X. Sun, Y. Tian, D. Xie, H. Tian, Y. Yang, L.W. Wang, L.M. Peng, T.L. Reng, "Light-enhanced ions migration in two-dimensional perovskite single crystals revealed in carbon nanotubes/two-dimensional perovskite heterostructure and its photomemory application", ACS Cent. Sci. 2019,
  352. J. Lin, H. Chen, J. Kang, L.N. Quan, Z. Lin, Q. Kong, M. Lai, S. Yu, L. Wang, L.W. Wang, M.F. Toney, P. Yang, "Copper(I) based highly emissive all-inorganic rare-eartch halide clusters", Matter, 1, 180 (2019).
  353. W.H. Liu, J.W. Luo, S.S. Li, L.W. Wang, "Impurity diffusion induced dynamic electron donor in semiconductors", Phys. Rev. B 100, 165203 (2019).
  354. Q. Zheng, G. Gao, Y. Shen, X. Peng, J. Shangguan, Y. Wang, H. Dong, K. Bustillo, L.W. Wang, L. Sun, H. Zheng, "Anomalous shape evolution of Ag2I2 nanocrystals modulated by surface aborbates during electron beam etching", Nano. Lett., 19, 591 (2019).
  355. Y.Y. Liu, F. Liu, R. Wang, J.W. Luo, X. Jiang, R. Huang, S.S. Li, L.W. Wang, "Characterizing the charge trapping across cystalline and amorphous Si/SiO2/HfO2 stacks from first principle calculations", Phys. Rev. Appl. 12, 064012 (2019).
  356. Y. Wang, X. Peng, A. Abelson, B.K. Zhang, C. Qian, P. Ercius, L.W. Wang, M. Law, H. Zheng, "In situ TEM observation of neck formation during oriented attachment of PbSe nanocrystals", Nano Research 12, 2549 (2019).
  357. G. Zhou, A. Yang, Y. Wang, G. Gao, A. Pei, X. Yu, Y. Zhu, L. Zong, B. Liu, J. Xu, N. Liu, J. Zhang, Y. Li, L.W. Wang, H. Hwang, M. Brongersma, S. Chu, Y. Cui, "Electrotunable liquid sulphur mircodroplets", Nat. Comm. 11, 606 (2020)
  358. B. Zhang, M. Weng, Z. Lin, Y. Feng, L. Yang, L.W. Wang, F. Pan, "Li-ion cooperative migration and oxy-sulfide synergistic effect in Li14P2Ge2S16-6xOx solid-state-electrolyte enables extraordinary conductivity and high stability", Small, 2020 (
  359. B. Zhang, Z. Lin, L.W. Wang, F. Pan, "Achieving both high ionic conductivity and high interfacial stability with the Li2+xC1-xBxO3 solid0state electrolyte: design from theoretical calculations", ACS Appl. Mater. Interfaces, 12, 6007 (2020).
  360. B. Zhang, Z. Lin, H. Dong, L.W. Wang, F. Pan, "Revealing cooperative Li-ion migration in Li1+xAlxTi2-x(PO4)3 solid state electrolyte with high Al doping", J. Mat. Chem. A 8, 342 (2020).
  361. B. Zhang, Z. Lin, H. Chen, L.W. Wang, F. Pan, "The stability and reaction mechanism of LiF/Electrolyte interface: Insight from Density Functional Theory", J. Mat. Chem. A 8, 2613 (2020).
  362. Q. Hu, M. Weng, X. Chen, S. Li, F. Pang, L.W. Wang, "Neural network force fields for metal growth based on energy decompositions", J. Phys. Rev. Lett. 11, 1364 (2020).
  363. Y. Zhou, G. Gao, W. Chu, L.W. Wang, "Computational screening of transition metal-doped phthalocyanine monolyers for oxygen evolution and reduction" Naoscale Adv. 2, 710 (2020).
  364. G. Gao, L.W. Wang, "A solid 3D Li-S battery design with stacking 2D conductive microporous coordination polymers and amorphous Li-S layers", Chem. Mater. 32, 1974 (2020).
  365. G. Zhou, A. Yang, G. Gao, X. Yu, J. Xu, C. Liu, Y. Ye, A. Pei, Y. Wu, Y. Peng, Y. Li, Z. Liang, K. Liu, L.W. Wang, Y. Cui, "Super-cooled liquid sulfur mainteind in three dimensional current collector for high performance Li-S batteries", Science Adv. 6, eaay5098, DOI:10.1126/sciadv.aay5098. (2020).
  366. M. Weng, F. Pan, L.W. Wang, "Wannier Koopmans method calculations for transition metal oxide band gaps" npj Comp. Mat. 6, 33 (2020).
  367. Y. Xiao, Z.W. Wang, L. Shi, X. Jiang, S.S. Li, L.W. Wang, "Anharmonic corrections to the multiphonon deep-level charge capture ab initio calculations for semiconductors", Sci. China-Phys. Mech. Astron. 63, 277312 (2020).
  368. S. Banerjee, J. Kang, X. Zhang, L.W. Wang, "The effects of interstitial Iondine in hybrid perovskite for hot carrier cooling: a non adiabatic molecular dynamics study", J. Chem. Phys. 153, 091102 (2020).
  369. F. Zheng, L.W. Wang, "Exploring non-adiabaticity to CO reduction reaction through ab initio molecular dynamics simulation", APL Mater. 8, 041115 (2020).
  370. Y. Gai, G. Tang, G. Gao, L.W. Wang, "A full landscape searching scheme for identifying the mechanism of electrochemical reaction: A case study of oxygen evolution on Fe and Co doped graphene-nitrogen sites", J. Phys. Chem. A 124, 5444 (2020).
  371. H. Chen, J. Lin, J. Kang, Q. Kong, D. Lu, J. Kang, M. Lai, L.N. Quan, Z. Lin, J. Jin, L.W. Wang, M.F. Toney, P. Yang, "Structural and spectral dynamics of single-crystalline Ruddlesden-Popper phase halide perovskite blue light-emitting diodes", Sci. Adv. 6, eaay4045, (2020).
  372. L. Miao, L.W. Wang, "Liquid to crystal Si growth simulation using machine learning force field", J. Chem. Phys. 153, 074501 (2020).
  373. Y. Singh, L.W. Wang, "Analysis of diagonal G and subspacte W approximations within fully self-consistent GW calculaitons for bulk semiconducting systems", Phys. Rev. B 101, 235157 (2020).
  374. G. Gao, L.W. Wang, "Substantial potential effects on single-atom catalysts for the oxygen evolution reaction via the fixed-potential method", J. Catalysis 391, 530 (2020).
  375. Z. Song, L.W. Wang, "Electron-phonon coupling induced intrinsic Floquet electronic structure", npj Quantum Mat. 5, 77 (2020).
  376. Z. Song, X. Sun, L.W. Wang, "Switchable aymmetric Moire patterns with strongly localized states", J. Phys. Chem. Lett. 11, 21 (2020).
  377. G. Gao, X. Sun, L.W. Wang, "An inverse vulcanized conductive polymer for Li-S battery cathode", J. Mat. Chem. A 8, 21711 (2020).
  378. Z.J. Suo, J.W. Luo, S.S. Li, L.W. Wang, "Image charge interaction correction in charged defect calculation", Phys. Rev. B 102, 174110 (2020).
  379. X. He, Z. Liu, G. Gao, X. Liu, M. Swietoslawski, J. Feng, G. Liu, L.W. Wang, R. Kostecki, "Revealing the working mechanism of a multi-functional block copolymer binder for lithium-sulfur batteries", J. Energy Chem. (2020) (accepted).
  380. X. Gao, X. Zheng, J. Wang, Z. Zhang, X. Xiao, J. Wan, Y. Ye, L.Y. Chou, H.K. Lee, J. Wang, R.A. Vila, Y. Yang, P. Zhang, L.W. Wang, Y. Cui, "Incorporating the nanoscale encapsulation concept from liquid electrolytes into solid-state lithium-sulfur batteries", Nano. Lett. 20, 5496 (2020).
  381. C. Xi, F. Zheng, G. Gao, M. Ye, C. Dong, X.W. Du, L.W. Wang, "Distribution of alkali cations near Cu (111) surface in aqueous solution", J. Mater. Chem. A 8, 24428 (2020).
  382. W.H. Liu, J.W. Luo, S.S. Li, L.W. Wang, "Microscopic force driving the photo-induced ultrafast phase transition: Time-dependent density functional theory simulations of IrTe2", Phys. Rev. B 102, 184308 (2020).
  383. L.W. Wang, "A natural orbital branching scheme for time dependent density funcitonal theory nonadiabatic simulations", J. Phys. Chem. A 124, 43 (2020).
  384. L.W. Wang, Y. Meng, Y.Y. Liu, X.W. Jiang, "Large scale plane-wave based density-functional theory simulations for electronic devices", IEDM (2020).
  385. D. Kim, S. Yu, F. Zheng, I. Roh, Y. Li, S. Louisia, Z. Qi, G.A. Somorjai, H. Frei, L.W. Wang, P. Yang, "Selective CO2 electrocatalysis at the pseudocapacitive nanoparticle/ordered-ligand interlayer", Nat. Energy. (2020) (accepted).
  386. R. Jain, Y. Yuan, Y. Singh, S. Basu, D. Wang, A. Yang, X. Wang, M. Rong, H.J. Lee, D. Frey, R. Khadka, P. Hundekar, S.O. Kim, F. Han, L.W. Wang, D. Mutlin, R. Shahbazian-Yassar, N. Koratkar, "Alloying of Alkali Metals with Tellurene", Adv. Energy Mater. (accepted) (2020)
  387. M. Ye, X. Jiang, S.S. Li, L.W. Wang, "Large-scale first-principle quantum transport simulations using plane wave basis set on high performance computing platforms", Comp. Phys. Comm. 260, 107737 (2021).
  388. Y. Zhou, G. Gao, W. Chu, L.W. Wang, "Transition-metal single atoms embedded into defective BC3 as efficient electrocatalysts for oxygen evolution and reduction reactions", (submitted).
  389. Y. Gu, L. Shi, J.W. Luo, S.S. Li, L.W. Wang, "Identification of the carrier killer Z1/2 center in 4H-SiC from the first principle calculations of the non-radiative recombination", (submitted).
  390. Z. Chen, J.W. Luo, L.W. Wang, "Light-induced ultrafast spin transport from ferromagnetic metals to semiconductors", (submitted).
  391. H.S. Zhang, L. Shi, Z.H. Liu, G.Z. Xu, W.T. Song, Y.K. Wang, Z.Je. Xu, X.B. Yang, Y.J. Zhao, X.L. Yang, B. Shen, L.W. Wang, K. Xu, "Ab initio calculations and experimental verification of the competition between different recombination channels in GaN semiconductor", (submitted).
  392. D. Zherebetskyy, L.W. Wang, "Surface Chemistry of Pb-Chalcogenide Quantum Dots - Atomistic Level Theoretical Insight", (submitted)
  393. J. Gong, X.W. Jiang, L.W. Wang, "Analysis of band-to-band tunneling in InAs from first principle calculations" (submitted).
  394. P. Spech, J.H. Kang, K. Tarafder, R. Cieslinski, D. Barton, B. Barton, A. Carlsson, L.W. Wang, C. Kisielowski,"A tungsten promoted size regulation mechanism of a rhodium catalyst in real-time at atomic resolution", (submitted).
  395. M. Lucas, D. Zherebetskyy, L.W. Wang, P. Alivisatos, "Ab-initio identification of dopants for zinc sulfide intermediate band photovoltaic absorbers", (submitted).

Technical Reports

  1. L.W. Wang, "Ab Initio van der Waals Potentials for Intermolecular Interactions", in "Proceedings of the Potential Energy Functions Consortium Annual Meeting", (MSI Inc., Philadelphia, June, 1996).
  2. L.W. Wang, "First and Second Order Charge Flux Effects on Atomic Charge, Molecular Structures and Vibrational Frequencies", in "Proceedings of the Potential Energy Functions Consortium Annual Meeting", (MSI Inc., Philadelphia, June, 1996).
  3. L.W. Wang, "A survey of codes and algorithms used in NERSC material science allocations", LBNL technical report, LBNL-61051 (2005).
  4. L.W. Wang, Z. Zhao, J. Meza, "Linear scaling 3D fragment method for large-scale electronic structure calculations", LBNL technical report, LBNL-61691 (2006).
  5. L.W. Wang, "A survey of codes and algorithms used in NERSC chemical science allocations", LBNL technical report, LBNL-59066 (2006).
  6. L.W. Wang, "A bried comparison between grid-based real-space algorithms and spectral algorithms for electronic structure calculations", LBNL technical report, LBNL-63794 (2006).
  7. L.W. Wang, "How to rank the top500 list?", LBNL technical report (2008).
  8. L.W. Wang, "A special purpose computer for ab initio molecular dynamic simulations", LBNL technical report (2008).
     Computational Material Science and Nano Science
One Cyclotron Road,Mail Stop 66, Berkeley, CA 94720