Screening in Orbital-Density-Dependent Functionals

Colonna, N; Nguyen, NL; Ferretti, A; Marzari, N

Colonna, N (reprint author), Ecole Polytech Fed Lausanne, Theory & Simulat Mat THEOS, CH-1015 Lausanne, Switzerland.; Colonna, N (reprint author), Ecole Polytech Fed Lausanne, Natl Ctr Computat Design & Discovery Novel Mat MA, CH-1015 Lausanne, Switzerlan

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2018; 14 (5): 2549

Abstract

Electronic-structure functionals that include screening effects, such as Hubbard or Koopmans' functionals, are required to describe the response of a ......

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