Spherical Density Functional Theory
\'Agnes Nagy, Kalevi Kokko, Jesse Huhtala, Torbj\"orn Bj\"orkman and, Levente Vitos
TL;DR
This paper introduces spherical Kohn-Sham equations and energy expressions, demonstrating that spherically symmetric densities uniquely determine external potentials in molecules and solids, simplifying electronic structure calculations.
Contribution
It derives spherically symmetric Kohn-Sham equations and energy formulas, providing a new approach to electronic structure analysis based on spherical densities.
Findings
Spherical densities uniquely determine external potentials.
Derived Kohn-Sham-like equations for spherical systems.
Presented energy expressions in spherical coordinates.
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.
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Taxonomy
TopicsHistory and advancements in chemistry