Chapter 7 - Density-Dependent Exchange–Correlation Potentials Derived From highly Accurate Ab initio Calculations

Abstract

Abstract Using electron densities and exchange–correlation potentials obtained from ab initio wave function theory (WFT) or optimized effective potential (OEP) calculations, we have derived new density-dependent exchange and exchange-correlation potentials in a context of Kohn–Sham density functional theory (KS-DFT). Using these new potentials, standard KS-DFT calculations have been performed for few small atoms. Results obtained with the new density-dependent exchange-correlation potentials are much better then standard KS-DFT results, and quantitatively and qualitatively comparable with those obtained form ab initio WFT and the correlated OEP methods, with a much lower computational cost.