Journal of Computer Chemistry, Japan
Online ISSN : 1347-3824
Print ISSN : 1347-1767
ISSN-L : 1347-1767
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A New Electron-nucleus Correlation Functional forMulticomponent Density Functional Theory
Taro UDAGAWATakao TSUNEDAMasanori TACHIKAWA
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2016 Volume 15 Issue 5 Pages 143-147

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Abstract

A new Colle-Salvetti type electron-nucleus correlation functional for multicomponent density functional theory is proposed. The new functional is derived from an electron-nucleus correlation wavefunction using only simple and reasonable physical corrections with only one fitted parameter. By calculating 18 small hydrogen-containing molecules, this correlation functional is found to quantitatively evaluate these electron-proton correlation energies. The strategy taken in this development is applicable not only to electron-proton correlations but also to electron-other nucleus correlations and even to correlations between electron and other particles like electron-muon and electron-positron correlations.

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© 2016 Society of Computer Chemistry, Japan
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