Wave-function inspired density functional applied to the H2/H2 + challenge
dc.contributor | Aalto-yliopisto | fi |
dc.contributor | Aalto University | en |
dc.contributor.author | Zhang, Igor Ying | en_US |
dc.contributor.author | Rinke, Patrick | en_US |
dc.contributor.author | Scheffler, Matthias | en_US |
dc.contributor.department | Department of Applied Physics | en |
dc.contributor.groupauthor | Computational Electronic Structure Theory | en |
dc.contributor.organization | Fritz-Haber-Institut der Max-Planck-Gesellschaft | en_US |
dc.contributor.organization | University of California, Santa Barbara | en_US |
dc.date.accessioned | 2016-10-12T12:31:13Z | |
dc.date.issued | 2016-07-01 | en_US |
dc.description.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. | en |
dc.description.version | Peer reviewed | en |
dc.format.extent | 1-16 | |
dc.format.mimetype | application/pdf | en_US |
dc.identifier.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 | en |
dc.identifier.doi | 10.1088/1367-2630/18/7/073026 | en_US |
dc.identifier.issn | 1367-2630 | |
dc.identifier.other | PURE UUID: 29c84213-4e8e-4218-903d-0a6b779c0c68 | en_US |
dc.identifier.other | PURE ITEMURL: https://research.aalto.fi/en/publications/29c84213-4e8e-4218-903d-0a6b779c0c68 | en_US |
dc.identifier.other | PURE LINK: http://www.scopus.com/inward/record.url?scp=84979266139&partnerID=8YFLogxK | en_US |
dc.identifier.other | PURE FILEURL: https://research.aalto.fi/files/6964006/pdf.pdf | en_US |
dc.identifier.uri | https://aaltodoc.aalto.fi/handle/123456789/22868 | |
dc.identifier.urn | URN:NBN:fi:aalto-201610124968 | |
dc.language.iso | en | en |
dc.relation.ispartofseries | New Journal of Physics | en |
dc.relation.ispartofseries | Volume 18, issue 7 | en |
dc.rights | openAccess | en |
dc.subject.keyword | adiabatic-connetion path | en_US |
dc.subject.keyword | density-functional theory | en_US |
dc.subject.keyword | molecular dissociation | en_US |
dc.subject.keyword | near-degeneracy correlation | en_US |
dc.title | Wave-function inspired density functional applied to the H2/H2 + challenge | en |
dc.type | A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä | fi |
dc.type.version | publishedVersion |