Next Article in Journal
Computational Study of Lithium Intercalation in Silicene Channels on a Carbon Substrate after Nuclear Transmutation Doping
Next Article in Special Issue
Emerging DFT Methods and Their Importance for Challenging Molecular Systems with Orbital Degeneracy
Previous Article in Journal
Machine-Learning Prediction of Underwater Shock Loading on Structures
Previous Article in Special Issue
First-Principles Calculations of Structural, Mechanical, and Electronic Properties of the B2-Phase NiTi Shape-Memory Alloy Under High Pressure
Article

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

Department of Theoretical Physics, University of Debrecen, H–4010 Debrecen, Hungary
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. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040059

AMA Style

Nagy Á. Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems. Computation. 2019; 7(4):59. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040059

Chicago/Turabian Style

Nagy, Ágnes. 2019. "Coordinate Scaling in Time-Independent Excited-State Density Functional Theory for Coulomb Systems" Computation 7, no. 4: 59. https://0-doi-org.brum.beds.ac.uk/10.3390/computation7040059

Find Other Styles
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Back to TopTop