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Local response dispersion method in periodic systems: Implementation and assessment
Author(s) -
Ikabata Yasuhiro,
Tsukamoto Yusuke,
Imamura Yutaka,
Nakai Hiromi
Publication year - 2015
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23807
Subject(s) - dispersion (optics) , basis set , plane wave , density functional theory , simple (philosophy) , set (abstract data type) , space (punctuation) , electronic structure , basis (linear algebra) , plane (geometry) , electron , statistical physics , distribution (mathematics) , computational physics , computer science , physics , mathematics , quantum mechanics , mathematical analysis , geometry , philosophy , epistemology , programming language , operating system
We report the implementation of the local response dispersion (LRD) method in an electronic structure program package aimed at periodic systems and an assessment combined with the Perdew–Burke–Ernzerhof (PBE) functional and its revised version (revPBE). The real‐space numerical integration was implemented and performed exploiting the electron distribution given by the plane‐wave basis set. The dispersion‐corrected density functionals revPBE+LRD was found to be suitable for reproducing energetics, structures, and electron distributions in simple substances, molecular crystals, and physical adsorptions. © 2014 Wiley Periodicals, Inc.