Relativistic effective potentials in quantum Monte Carlo calculations

Abstract

The frozen-core approximation was introduced into quantum Monte Carlo calculations by means of relativistic effective potentials. The conventional semilocal effective potentials were converted to local form using the same trial wave function used for importance sampling. Test calculations on Li, K, and their negative ions were readily carried out on a MicroVAX computer. The errors in the computed electron affinities (due to the effective potential and local potential approximations) were well under 0.1 eV.