Spherical Density Functional Theory
Chemical Physics
2021-10-27 v1 Quantum Physics
Abstract
Recently, Theophilou (J. Chem.Phys {\bf 149} 074104 (2018)) showed that a set of spherically symmetric densities determines uniquely the external potential in molecules and solids. Here, spherically symmetric Kohn-Sham-like equations are derived. The spherical densities can be expressed with radial wave functions. Expression for the total energy is also presented.
Cite
@article{arxiv.2009.10624,
title = {Spherical Density Functional Theory},
author = {Ágnes Nagy and Kalevi Kokko and Jesse Huhtala and Torbjörn Björkman and Levente Vitos},
journal= {arXiv preprint arXiv:2009.10624},
year = {2021}
}