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 (Corresponding author), Merzuk Kaltak, Kazuma Nakamura, Ciro Taranto, Shiro Sakai, Alessandro Toschi, Ryotaro Arita, Karsten Held, Georg Kresse, Masatoshi Imada

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Abstract

A scheme to incorporate nonlocal polarizations into the dynamical mean-field theory (DMFT) and a tailormade 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
Number of pages	8
Journal	Physical Review B
Volume	86
Issue number	8
DOIs	https://doi.org/10.1103/PhysRevB.86.085117
Publication status	Published - 2012

Austrian Fields of Science 2012

103009 Solid state physics
103015 Condensed matter
103025 Quantum mechanics
103036 Theoretical physics

Access to Document

10.1103/PhysRevB.86.085117

http://arxiv.org/abs/1205.2836

Cite this

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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

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