Effective on-site interaction for dynamical mean-field theory

Yusuke Nomura; Merzuk Kaltak; Kazuma Nakamura; Ciro Taranto; Shiro Sakai; Alessandro Toschi; Ryotaro Arita; Karsten Held; Georg Kresse; Masatoshi Imada

doi:10.1103/PhysRevB.86.085117

Effective on-site interaction for dynamical mean-field theory

Yusuke Nomura^*, Merzuk Kaltak, Kazuma Nakamura, Ciro Taranto, Shiro Sakai, Alessandro Toschi, Ryotaro Arita, Karsten Held, Georg Kresse, Masatoshi Imada

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

44 Citations (Scopus)

Abstract

A scheme to incorporate nonlocal polarizations into the dynamical mean-field theory (DMFT) and a tailor-made way to determine the effective interaction for DMFT are systematically investigated. Applying it to the two-dimensional Hubbard model, we find that nonlocal polarizations induce a nontrivial filling-dependent antiscreening effect for the effective interaction. The present scheme combined with density functional theory offers an ab initio way to derive effective on-site interactions for the impurity problem in DMFT. We apply it to SrVO₃ and find that the antiscreening competes with the screening caused by the off-site interaction.

Original language	English
Article number	085117
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	86
Issue number	8
DOIs	https://doi.org/10.1103/PhysRevB.86.085117
Publication status	Published - 2012 Aug 14
Externally published	Yes

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Condensed Matter Physics

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10.1103/PhysRevB.86.085117

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AU - Nomura, Yusuke

AU - Kaltak, Merzuk

AU - Nakamura, Kazuma

AU - Taranto, Ciro

AU - Sakai, Shiro

AU - Toschi, Alessandro

AU - Arita, Ryotaro

AU - Held, Karsten

AU - Kresse, Georg

AU - Imada, Masatoshi

PY - 2012/8/14

Y1 - 2012/8/14

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AB - A scheme to incorporate nonlocal polarizations into the dynamical mean-field theory (DMFT) and a tailor-made way to determine the effective interaction for DMFT are systematically investigated. Applying it to the two-dimensional Hubbard model, we find that nonlocal polarizations induce a nontrivial filling-dependent antiscreening effect for the effective interaction. The present scheme combined with density functional theory offers an ab initio way to derive effective on-site interactions for the impurity problem in DMFT. We apply it to SrVO3 and find that the antiscreening competes with the screening caused by the off-site interaction.

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Effective on-site interaction for dynamical mean-field theory

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