Spherically symmetric density and potential of a hydrogen molecule

TL;DR

This paper introduces a new density functional theory approach using spherically averaged densities to compute the effective potential of a hydrogen molecule, simplifying the problem by solving multiple spherical equations instead of a complex 3D one.

Contribution

It presents a novel DFT formalism based on spherically averaged densities, enabling easier computation of molecular potentials compared to traditional methods.

Findings

Successfully computed the effective potential for a hydrogen molecule.

Demonstrated the feasibility of the spherically symmetric approach.

Reduced computational complexity by solving multiple spherical equations.

Abstract

Using a hydrogen molecule as a test system we demonstrate how to compute the effective potential according to the formalism of the new density functional theory (DFT), in which the basic variable is the set of spherically averaged densities instead of the total density, used in the traditional DFT. The effective potential together the external potential, nuclear Coulomb potential, can be substituted in the Schr\"odinger like differential equation to obtain the spherically averaged electron density of the system. In the new method instead of one three-dimensional low symmetry equation one has to solve as many spherically symmetric equations as there are atoms in the system.