Effective on-site interaction for dynamical mean-field theory

Article

关键词: ELECTRONIC-STRUCTURE CALCULATIONS;    AUGMENTED-WAVE METHOD;    HUBBARD-MODEL;    PSEUDOPOTENTIALS;    APPROXIMATION;    DIMENSIONS;    METALS;    BANDS;   

DOI  :  10.1103/PhysRevB.86.085117

来源: SCIE

【 摘 要 】

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.

【 授权许可】

Free