Origin of static and dynamic steps in exact Kohn-Sham potentials

TY - JOUR

T1 - Origin of static and dynamic steps in exact Kohn-Sham potentials

AU - Hodgson, M. J P

AU - Ramsden, J. D.

AU - Godby, R. W.

N1 - © 2016, The publisher. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

PY - 2016/4/25

Y1 - 2016/4/25

N2 - Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as steps in the exact xc potential are known to be necessary for yielding accurate densities, yet little is understood regarding their shape, magnitude, and location. We use systems of a few electrons, where the exact electron density is known, to demonstrate general properties of steps. We find that steps occur at points in the electron density where there is a change in the 'local effective ionization energy' of the electrons. We provide practical arguments, based on the electron density, for determining the position, shape, and height of steps for ground-state systems, and extend the concepts to time-dependent systems. These arguments are intended to inform the development of approximate functionals, such as the mixed localization potential (MLP), which already demonstrate their capability to produce steps in the Kohn-Sham potential.

AB - Knowledge of exact properties of the exchange-correlation (xc) functional is important for improving the approximations made within density functional theory. Features such as steps in the exact xc potential are known to be necessary for yielding accurate densities, yet little is understood regarding their shape, magnitude, and location. We use systems of a few electrons, where the exact electron density is known, to demonstrate general properties of steps. We find that steps occur at points in the electron density where there is a change in the 'local effective ionization energy' of the electrons. We provide practical arguments, based on the electron density, for determining the position, shape, and height of steps for ground-state systems, and extend the concepts to time-dependent systems. These arguments are intended to inform the development of approximate functionals, such as the mixed localization potential (MLP), which already demonstrate their capability to produce steps in the Kohn-Sham potential.

UR - http://www.scopus.com/inward/record.url?scp=84964623386&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.93.155146

DO - 10.1103/PhysRevB.93.155146

M3 - Article

AN - SCOPUS:84964623386

SN - 1098-0121

VL - 93

JO - Physical Review B

JF - Physical Review B

IS - 15

M1 - 155146

ER -