Virial Theorem in Self-Consistent-Field Calculations

Abstract

An incorrect application of the virial theorem in earlier papers by the author led to an erroneous calculation of the pressure in lithium metal when Kohn and Sham's exchange potential was used. The correct form of the virial theorem with local exchange and correlation potentials is derived, and a value quite close to zero is obtained for the pressure in lithium at normal density. Calculations with the author's recently proposed potential function are unaffected by the discovery of the error.