Dresden 2017 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 13: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - II

MM 13.1: Hauptvortrag

Montag, 20. März 2017, 15:00–15:30, GER 38

Towards efficient orbital-dependent density functionals for weak and strong correlation — •Igor Ying Zhang1, Patrick Rinke1,2, John P. Perdew3, and Matthias Scheffler11Fritz-Haber-Institut, Berlin, Germany — 2Aalto University, Finland — 3Temple University, USA

We present a new paradigm for the design of exchange-correlation functionals in density-functional theory [1]. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach [2]. 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 [3]. 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. [1] IY Zhang et al., Phys. Rev. Lett. 117, 133002 (2016); [2] IY Zhang et al., New J. Phys. 18 073026 (2016); [3] AJ Cohen et al., Chem. Rev. 112 289 (2011).

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