Physics Commons^™

Fractional Charge Methods For Correcting Approximate Kohn-Sham Potentials, Darya N. Komsa

Electronic Thesis and Dissertation Repository

The Kohn-Sham density functional theory relies on approximating the exchange-correlation energy functional or the corresponding potential. The behavior of the exchange-correlation potential as a function of position in a system can be used to detect and correct deficiencies of the parent functional. The too-fast decay of the potentials derived from common density functionals is a major problem, because it causes inaccurate Rydberg excitation energies and erroneous fractional charges in dissociating molecules. An efficient method to correct the shape of the exchange-correlation potential was proposed by Gaiduk et al. [A. P. Gaiduk, D. S. Firaha, and V. N. Staroverov, Phys. Rev. …