Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions

Gustavo E. Scuseria

关键词: BOUNDARY CONDITIONS;    ELECTRONIC STRUCTURE;    POLYMERS;    SOLIDS;    SURFACES;    CALCULATION METHODS;   

DOI  :  10.2172/927091
RP-ID  :  DOE/ER15232
PID  :  OSTI ID: 927091
Others  :  TRN: US201008%%393

学科分类：化学（综合）

美国|英语

来源: SciTech Connect

【 摘 要 】

The methodological development and computational implementation of linear scaling quantum chemistry methods for the accurate calculation of electronic structure and properties of periodic systems (solids, surfaces, and polymers) and their application to chemical problems of DOE relevance.