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

Department of Theoretical Physics, University of Debrecen, H–4010 Debrecen, Hungary
Computation 2019, 7(4), 59; https://doi.org/10.3390/computation7040059
Received: 26 September 2019 / Revised: 10 October 2019 / Accepted: 11 October 2019 / Published: 13 October 2019
(This article belongs to the Special Issue New Advances in Density Functional Theory and Its Application)
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. View Full-Text
Keywords: density functional theory; excited states; Coulomb systems; coordinate scaling density functional theory; excited states; Coulomb systems; coordinate scaling
MDPI and ACS Style

Nagy, Á. Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems. Computation 2019, 7, 59.

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