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

Research output: Contribution to journalArticle

35 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 languageEnglish
Article number085117
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume86
Issue number8
DOIs
Publication statusPublished - 2012 Aug 14
Externally publishedYes

Fingerprint

Mean field theory
Polarization
Hubbard model
interactions
Density functional theory
Screening
polarization
two dimensional models
Impurities
screening
density functional theory
impurities

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Effective on-site interaction for dynamical mean-field theory. / Nomura, Yusuke; Kaltak, Merzuk; Nakamura, Kazuma; Taranto, Ciro; Sakai, Shiro; Toschi, Alessandro; Arita, Ryotaro; Held, Karsten; Kresse, Georg; Imada, Masatoshi.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 86, No. 8, 085117, 14.08.2012.

Research output: Contribution to journalArticle

Nomura, Y, Kaltak, M, Nakamura, K, Taranto, C, Sakai, S, Toschi, A, Arita, R, Held, K, Kresse, G & Imada, M 2012, 'Effective on-site interaction for dynamical mean-field theory', Physical Review B - Condensed Matter and Materials Physics, vol. 86, no. 8, 085117. https://doi.org/10.1103/PhysRevB.86.085117
Nomura, Yusuke ; Kaltak, Merzuk ; Nakamura, Kazuma ; Taranto, Ciro ; Sakai, Shiro ; Toschi, Alessandro ; Arita, Ryotaro ; Held, Karsten ; Kresse, Georg ; Imada, Masatoshi. / Effective on-site interaction for dynamical mean-field theory. In: Physical Review B - Condensed Matter and Materials Physics. 2012 ; Vol. 86, No. 8.
@article{3ade41c0e4ca4538ab6800359961ce1f,
title = "Effective on-site interaction for dynamical mean-field theory",
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.",
author = "Yusuke Nomura and Merzuk Kaltak and Kazuma Nakamura and Ciro Taranto and Shiro Sakai and Alessandro Toschi and Ryotaro Arita and Karsten Held and Georg Kresse and Masatoshi Imada",
year = "2012",
month = "8",
day = "14",
doi = "10.1103/PhysRevB.86.085117",
language = "English",
volume = "86",
journal = "Physical Review B-Condensed Matter",
issn = "0163-1829",
publisher = "American Institute of Physics Publising LLC",
number = "8",

}

TY - JOUR

T1 - Effective on-site interaction for dynamical mean-field theory

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

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=84865095409&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84865095409&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.86.085117

DO - 10.1103/PhysRevB.86.085117

M3 - Article

VL - 86

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 0163-1829

IS - 8

M1 - 085117

ER -