Ab initio correlation calculation for metallic lithium

Abstract

Ab initio correlation calculations for the ground state of metallic lithium are reported. They are based on Hartree–Fock calculations with the program Crystal and are carried out with the local Ansatz. The electrons are found to be weakly correlated. Long range correlations can be well treated in a real space representation, but sizeable corrections to the linearized coupled cluster approximation are expected for the energy. Other quantities such as charge distribution, equilibrium distance, and bulk modulus are given as well.