Wave-function inspired density functional applied to the H2/H2 + challenge
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2016-07-01
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Language
en
Pages
1-16
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New Journal of Physics, Volume 18, issue 7
Abstract
We start from the Bethe-Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional - BGE2 - which terminates the BGE expansion at the second-order, but retains the self-consistent coupling of electron-pair correlations. We demonstrate that BGE2 is size consistent and one-electron 'self-correlation' free. The electron-pair correlation coupling ensures the correct H2 dissociation limit and gives a finite correlation energy for any system even if it has a no energy gap. BGE2 provides a good description of both H2 and dissociation, which is regarded as a great challenge in density functional theory (DFT). We illustrate the behavior of BGE2 analytically by considering H2 in a minimal basis. Our analysis shows that BGE2 captures essential features of the adiabatic connection path that current state-of-the-art DFT approximations do not.Description
Keywords
adiabatic-connetion path, density-functional theory, molecular dissociation, near-degeneracy correlation
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Citation
Zhang, I Y, Rinke, P & Scheffler, M 2016, ' Wave-function inspired density functional applied to the H 2 /H 2 + challenge ', New Journal of Physics, vol. 18, no. 7, 073026, pp. 1-16 . https://doi.org/10.1088/1367-2630/18/7/073026