Self-Consistent Density-Functional Embedding: A Novel Approach for Density-Functional Approximations

Mordovina, U; Reinhard, TE; Theophilou, I; Appel, H; Rubio, A

Mordovina, U; Appel, H; Rubio, A (reprint author), Max Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany.; Rubio, A (reprint author), Flatiron Inst, Ctr Computat Quantum Phys CCQ, 162 Fifth Ave, New York, NY 10010 USA.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2019; 15 (10): 5209

Abstract

In the present work, we introduce a self-consistent density-functional embedding technique, which leaves the realm of standard energy-functional appro......

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