Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems

A time-independent density functional theory for excited states of Coulomb systems has recently been proposed in a series of papers. It has been revealed that the Coulomb density determines not only its Hamiltonian, but the degree of excitation as well. A universal functional valid for any excited s...

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Bibliographic Details
Main Author: Ágnes Nagy
Format: Article
Language:English
Published: MDPI AG 2019-10-01
Series:Computation
Subjects:
Online Access:https://www.mdpi.com/2079-3197/7/4/59
Description
Summary:A time-independent density functional theory for excited states of Coulomb systems has recently been proposed in a series of papers. It has been revealed that the Coulomb density determines not only its Hamiltonian, but the degree of excitation as well. A universal functional valid for any excited state has been constructed. The excited-state Kohn−Sham equations bear resemblance to those of the ground-state theory. In this paper, it is studied how the excited-state functionals behave under coordinate scaling. A few relations for the scaled exchange, correlation, exchange-correlation, and kinetic functionals are presented. These relations are expected to be advantageous for designing approximate functionals.
ISSN:2079-3197