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Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation
Zhang, IY Rinke, P Perdew, JP Scheffler, M
Zhang, IY
Rinke, P
Perdew, JP
Scheffler, M
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Pre-print
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2016-09-21
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10.1103/PhysRevLett.117.133002
Abstract
© 2016 American Physical Society. 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.
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Physical Review Letters
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