On augmented Kohn–Sham potential for energy as a simple sum of orbital energies

ABSTRACT

We have recently observed 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Coordinate scaling
• density functional
• effective potential
• Kohn-Sham
• virial

Acknowledgments

The authors would like to dedicate this paper to Andreas Savin.

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

The authors thank the National Science Foundation for support from the SI2 Grant No. CHEM-1047772.