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تسجيل مستخدم جديدGround-State Energy as a Simple Sum of Orbital Energies in Kohn-Sham Theory: A Shift in Perspective through a Shift in Potential
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Mel Levy
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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 $wleft(left[ rho right];mathbf{r} right)$, the familiar Hartree plus exchange-correlation component in the Kohn-Sham effective potential. The resultant shifted potential, $bar{w}left(left[ rho right];mathbf{r} right)$, actually changes less on average than $wleft(left[ rho right];mathbf{r} right)$ when the density changes, including the fact that $bar{w}left(left[ rho right];mathbf{r} right)$ does not undergo a discontinuity when the number of electrons increases through an integer. Thus the approximation of $bar{w}left(left[ rho right];mathbf{r} right)$ represents an alternative direct approach for the approximation of the ground-state energy and density.
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