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تسجيل مستخدم جديدOn Augmented Kohn-Sham Potential for Energy as a Simple Sum of Orbital Energies
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Mel Levy
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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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It is observed that the exact interacting ground-state electronic energy of interest may be obtained directly, in principle, as a simple sum of orbital energies when a universal density-dependent term is added to $wleft(left[ rho right];mathbf{r} rig
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