Exact nonadiabatic part of the Kohn-Sham potential and its fluidic approximation

TY - JOUR

T1 - Exact nonadiabatic part of the Kohn-Sham potential and its fluidic approximation

AU - Entwistle, M. T.

AU - Godby, R. W.

N1 - ©2020 American Physical Society. Uploaded in accordance with the publisher’s self-archiving policy. Further copying may not be permitted; contact the publisher for details

PY - 2020/3/15

Y1 - 2020/3/15

N2 - We present a simple geometrical "fluidic" approximation to the nonadiabatic part of the Kohn-Sham potential, vKS, of time-dependent density-functional theory (DFT). This part of vKS is often crucial, but most practical functionals utilize an adiabatic approach based on ground-state DFT, limiting their accuracy in many situations. For a variety of model systems, we calculate the exact time-dependent electron density and find that the fluidic approximation corrects a large part of the error arising from the "exact adiabatic" approach, even when the system is evolving far from adiabatically.

AB - We present a simple geometrical "fluidic" approximation to the nonadiabatic part of the Kohn-Sham potential, vKS, of time-dependent density-functional theory (DFT). This part of vKS is often crucial, but most practical functionals utilize an adiabatic approach based on ground-state DFT, limiting their accuracy in many situations. For a variety of model systems, we calculate the exact time-dependent electron density and find that the fluidic approximation corrects a large part of the error arising from the "exact adiabatic" approach, even when the system is evolving far from adiabatically.

UR - http://www.scopus.com/inward/record.url?scp=85083357203&partnerID=8YFLogxK

U2 - 10.1103/PhysRevMaterials.4.035002

DO - 10.1103/PhysRevMaterials.4.035002

M3 - Article

AN - SCOPUS:85083357203

SN - 2475-9953

VL - 4

JO - PHYSICAL REVIEW MATERIALS

JF - PHYSICAL REVIEW MATERIALS

IS - 3

M1 - 035002

ER -