Accurate real-time evolution of electron densities and ground-state properties from generalized Kohn-Sham theory

TL;DR

This paper introduces a generalized Kohn-Sham approach combining nonlocal Hartree-Fock exchange with a local correlation potential, enabling accurate real-time electron density evolution and ground-state properties in one-dimensional systems.

Contribution

It presents a novel generalized Kohn-Sham method that incorporates nonlocal exchange with a local correlation potential for improved accuracy.

Findings

Accurate real-time electron densities achieved in test systems.

Ground-state properties closely match many-body results.

Method simplifies calculations while maintaining high accuracy.

Abstract

The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS approach can be generalised by allowing part of the potential to be spatially nonlocal. We take this nonlocal part to be that of unrestricted Hartree-Fock theory. The additional local correlation potential in principle ensures that the single-particle density exactly equals the many-body density. In our case, the local correlation potential is predominantly nearsighted in its dependence on the density and hence an (adiabatic) local density approximation to this potential yields accurate ground-state properties and real-time densities for one-dimensional test systems.