Extrapolating wavefunction-based ab initio results from finite clusters to the bulk solid – The case of group 1 and 11 metals (Li, Cu)

Abstract

Wavefunction-based ab initio results for small Lin and Cun clusters (n⩽16), with correlation effects treated at the coupled-cluster level, are used to calibrate Hartree–Fock/density-functional mixing parameters for atomization energies. It is shown that transferring these parameters to the infinite solid leads to reliable results for lattice constants, bulk moduli, and cohesive energies of Li and Cu metal. The role of correlating the 3d shell in Cu is discussed.