Computational Material Science and Nano Science Group

Lawrence Berkeley National Laboratory












Crystal Structures Library



Inorganic Nanocrystals: Semiconductor nanocrystals, heterostructures, electron and hole states, and excitons.




Surface,Interface,and Inorganic/organic attachment: Surface atomic structures, interface structures, and band alignments, organic/inorganic attachments.




Semiconductor Alloys, Amorphous and Impurities : Semiconductor alloys, impurity and defect levels, and amorphous electronic structures.




Elastic Quantum Transports : A unique plane wave nonlocal pseudopotential based quantum transport calculation method




Nano Semiconductor Devices: Atomistic simulations of nanosized semiconductor devices (CMOS, FET).




Carrier Dynamics: Carrier transport and carrier trapping in bulk defect system, nanostructure, and organic systems.




Organic Systems: Atomic structure of organic systems, electronic structure, state localization, and excitons.




Numerical Algorithm and Code Developments: Algorithm and code developments: PEtot, LS3DF, LCBB, Escan, PEtot_transport.

     Computational Material Science and Nano Science
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