화학공학소재연구정보센터
Chemical Physics Letters, Vol.427, No.4-6, 466-471, 2006
Ab initio density functional theory for spin-polarized systems
Ab initio density functional method, based on second-order many-body perturbation theory has been generalized to apply to spinpolarized open-shell systems. Results for energies and V-xc are presented. (c) 2006 Elsevier B.V. All rights reserved.