aalto1 untyped-item.component.html
Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation
Loading...
Access rights
openAccess
publishedVersion
URL
Journal Title
Journal ISSN
Volume Title
A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
This publication is imported from Aalto University research portal.
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
View publication in the Research portal (opens in new window)
View/Open full text file from the Research portal (opens in new window)
Unless otherwise stated, all rights belong to the author. You may download, display and print this publication for Your own personal use. Commercial use is prohibited.
Date
Department
Major/Subject
Mcode
Degree programme
Language
en
Pages
Series
Physical Review Letters, Volume 117, issue 13, pp. 1-5
Abstract
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach. Here we propose a screened BGE2 (sBGE2) variant that efficiently regulates the coupling of a given electron pair. sBGE2 correctly dissociates H2 and H2+, a problem that has been regarded as a great challenge in density-functional theory for a long time. The sBGE2 functional is then taken as a building block for an orbital-dependent functional, termed ZRPS, which is a natural extension of the PBE0 hybrid functional. While worsening the good performance of sBGE2 in H2 and H2+, ZRPS yields a remarkable and consistent improvement over other density functionals across various chemical environments from weak to strong correlation.
Description
Keywords
Other note
Citation
Zhang, I Y, Rinke, P, Perdew, J P & Scheffler, M 2016, 'Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation', Physical Review Letters, vol. 117, no. 13, 133002, pp. 1-5. https://doi.org/10.1103/PhysRevLett.117.133002