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arXiv · 1602.02447

On Augmented Kohn-Sham Potential for Energy as a Simple Sum of Orbital Energies

Mel Levy·Federico Zahariev
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Abstract

It has recently been observed [Phys. Rev. Lett. 113, 113002 (2014)] that the ground-state energy may be obtained directly as a simple sum of augmented Kohn-Sham orbital energies, where it was ascertained that the corresponding one-body shifted Kohn-Sham effective potential has appealing features. With this in mind, eigenvalue and virial constraints are deduced for approximating this potential.

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Mel Levy, Federico Zahariev. 2016-02-08. On Augmented Kohn-Sham Potential for Energy as a Simple Sum of Orbital Energies. https://doi.org/10.1080/00268976.2016.1153743

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