Role of electron localization in density functionals

TY - JOUR

T1 - Role of electron localization in density functionals

AU - Hodgson, M. J P

AU - Ramsden, J. D.

AU - Durrant, T. R.

AU - Godby, R. W.

PY - 2014/12/9

Y1 - 2014/12/9

N2 - We introduce a functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron localization with a measure of the actual localization. We find accurate self-consistent charge densities, even for systems where the exact exchange-correlation potential exhibits nonlocal dependence on the density, such as potential steps. We compare our results to the exact KS potential for each system. The self-interaction correction is accurately described, avoiding the need for orbital-dependent potentials.

AB - We introduce a functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron localization with a measure of the actual localization. We find accurate self-consistent charge densities, even for systems where the exact exchange-correlation potential exhibits nonlocal dependence on the density, such as potential steps. We compare our results to the exact KS potential for each system. The self-interaction correction is accurately described, avoiding the need for orbital-dependent potentials.

UR - http://www.scopus.com/inward/record.url?scp=84916611848&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.90.241107

DO - 10.1103/PhysRevB.90.241107

M3 - Article

AN - SCOPUS:84916611848

SN - 1098-0121

VL - 90

JO - Physical Review B

JF - Physical Review B

IS - 24

M1 - 241107R

ER -