Screened Coulomb Interactions of Localized Electrons from First-Principles

Bi-Ching Shih; Peihong Zhang

Screened Coulomb Interactions of Localized Electrons from First-Principles

ORAL

Abstract

We present a recently developed, maximally localized Wannier function approach for calculating the screened Coulomb(U) and exchange (J) interactions of localized electrons in solids. The localized orbitals are constructed using the maximally localized Wannier function approach. The dielectric screening is calculated from first-principles within the random phase approximation. Results for several systems containing strongly localized d electrons will be presented.

March 17, 2009, 9:24 AM – March 17, 2009, 9:36 AM

Authors

Bi-Ching Shih

Department of Physics, University at Buffalo,State University of New York
Peihong Zhang

Physics Department, University at Buffalo, Buffalo, NY 14260, Department of Physics, University at Buffalo, State University of New York, Buffalo, NY 14260, USA, Department of Physics, University at Buffalo,State University of New York, University at Buffalo, SUNY, SUNY Buffalo