Linear Scaling Electronic Structure Methods with Periodic Boundary Conditions

Scuseria, Gustavo E.

Rice University

关键词: Electronic Structure;    Surfaces;    Polymers;    37 Inorganic, Organic, Physical And Analytical Chemistry;    Calculation Methods;   

DOI  :  10.2172/927091
RP-ID  :  DOE/ER15232
RP-ID  :  FG02-01ER15232
RP-ID  :  927091

美国|英语

来源: UNT Digital Library

【 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.