Local response dispersion method in periodic systems: Implementation and assessment

Yasuhiro Ikabata; Yusuke Tsukamoto; Yutaka Imamura; Hiromi Nakai

doi:10.1002/jcc.23807

Local response dispersion method in periodic systems: Implementation and assessment

Yasuhiro Ikabata, Yusuke Tsukamoto, Yutaka Imamura, Hiromi Nakai^*

^*Corresponding author for this work

School of Advanced Science and Engineering

Research output: Contribution to journal › Article › peer-review

3 Citations (Scopus)

Abstract

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 dispersioncorrected density functionals revPBE1LRD was found to be suitable for reproducing energetics, structures, and electron distributions in simple substances, molecular crystals, and physical adsorptions.

Original language	English
Pages (from-to)	303-311
Number of pages	9
Journal	Journal of Computational Chemistry
Volume	36
Issue number	5
DOIs	https://doi.org/10.1002/jcc.23807
Publication status	Published - 2015 Feb 15

Keywords

Density functional theory
Dispersion force
Periodic boundary condition
Physical adsorption
Plane-wave basis set

ASJC Scopus subject areas

Chemistry(all)
Computational Mathematics

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10.1002/jcc.23807

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abstract = "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 dispersioncorrected density functionals revPBE1LRD was found to be suitable for reproducing energetics, structures, and electron distributions in simple substances, molecular crystals, and physical adsorptions.",

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author = "Yasuhiro Ikabata and Yusuke Tsukamoto and Yutaka Imamura and Hiromi Nakai",

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T2 - Implementation and assessment

AU - Ikabata, Yasuhiro

AU - Tsukamoto, Yusuke

AU - Imamura, Yutaka

AU - Nakai, Hiromi

PY - 2015/2/15

Y1 - 2015/2/15

N2 - 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 dispersioncorrected density functionals revPBE1LRD was found to be suitable for reproducing energetics, structures, and electron distributions in simple substances, molecular crystals, and physical adsorptions.

AB - 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 dispersioncorrected density functionals revPBE1LRD was found to be suitable for reproducing energetics, structures, and electron distributions in simple substances, molecular crystals, and physical adsorptions.

KW - Density functional theory

KW - Dispersion force

KW - Periodic boundary condition

KW - Physical adsorption

KW - Plane-wave basis set

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JF - Journal of Computational Chemistry

IS - 5

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Local response dispersion method in periodic systems: Implementation and assessment

Abstract

Keywords

ASJC Scopus subject areas

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