A Proposal for Calculating the Orbital-Dependent Exchange-Correlation Potential by Means of the Virial Theorem

Abstract

We provide a density functional scheme for calculating the orbital-dependent exchange-correlation potential using the virial theorem as a sum rule. This is different from the optimized effective potential (OEP) method. To confirm the validity, atomic-structure calculations are performed for closed-shell atoms. The exchange energies are in good agreement with the previous values obtained by the OEP method, whereas the numerical speed has been considerably improved.