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arXiv · 2004.03219

A general penalty method for density-to-potential inversion

Ashish Kumar·Manoj K. Harbola
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Abstract

A general penalty method is presented for the construction of of Kohn-Sham system for given density through Levy's constrained-search. The method uses a functional $S[\rho]$ of one's choice. Different forms of $S[\rho]$ are employed to calculate the kinetic energy and exchange-correlation potential of atoms, jellium spheres, and Hookium and consistency among results obtained from them is shown.

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Ashish Kumar, Manoj K. Harbola. 2020-04-07. A general penalty method for density-to-potential inversion. https://arxiv.org/abs/2004.03219

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