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


الملخص بالإنكليزية

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.

تحميل البحث