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Journal Article

Towards Efficient Orbital-Dependent Density Functionals for Weak and Strong Correlation

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Zhang,  Igor Ying
Theory, Fritz Haber Institute, Max Planck Society;

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Rinke,  Patrick
Theory, Fritz Haber Institute, Max Planck Society;
Department of Applied Physics, Aalto University;

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Scheffler,  Matthias
Theory, Fritz Haber Institute, Max Planck Society;
Department of Chemistry and Biochemistry and Materials Department, University of California-Santa Barbara;

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PhysRevLett.117.133002.pdf
(Publisher version), 526KB

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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, 117(13): 133002. doi:10.1103/PhysRevLett.117.133002.


Cite as: https://hdl.handle.net/11858/00-001M-0000-002B-7538-3
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 H+2, 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 H+2, ZRPS yields a remarkable and consistent improvement over other density functionals across various chemical environments from weak to strong correlation.