期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 20, 期 6, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/0953-8984/20/6/064201
关键词
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We present an overview of the description of structural, thermochemical, and electronic properties of extended systems using several well known hybrid Hartree -Fock/density-functional-theory functionals (PBE0, HSE03, and B3LYP). In addition we address a few aspects of the evaluation of the Hartree -Fock exchange interactions in reciprocal space, relevant to all methods that employ a plane wave basis set and periodic boundary conditions.
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