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

2; (2) Department of Physics; 3); (3) Department of Chemistry; (4) Department of Chemistry; Ames Laboratory; Duke University; Federico Zahariev (4) ((1) Department of Chemistry; Iowa State University); Mel Levy (1

arxiv: 1602.02447 · v1 · pith:K2E3S5DTnew · submitted 2016-02-08 · ⚛️ physics.chem-ph

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

Mel Levy (1 , 2 , 3) , Federico Zahariev (4) ((1) Department of Chemistry , Duke University , (2) Department of Physics , North Carolina A&T State University , (3) Department of Chemistry

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Quantum Theory Group Tulane University (4) Department of Chemistry Ames Laboratory Iowa State University)

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classification ⚛️ physics.chem-ph

keywords kohn-shampotentialaugmentedenergiesenergyorbitalsimpleappealing

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

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