Screened Coulomb interaction in the maximally localized Wannier basis

Preprint

22 October 2007

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.0710.4013

Abstract

We discuss a maximally localized Wannier function approach for constructing lattice models from first-principles electronic structure calculations, where the effective Coulomb interactions are calculated in the constrained random-phase-approximation. The method is applied to the 3d transition metals and a perovskite (SrVO_3). We also optimize the Wannier functions by unitary transformation so that U is maximized. Such Wannier functions unexpectedly turned out to be very close to the maximally localized ones.

Keywords

MAXIMALLY LOCALIZED WANNIER
ELECTRONIC STRUCTURE
COULOMB INTERACTIONS
TRANSITION METALS
APPROXIMATION
PEROVSKITE
WANNIER

All Related Versions

Version 1, 2007-10-22, ArXiv
Published version: Physical Review B, 77 (8), 085122.

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