Kohn-Sham Self-Consistent Calculation of the Structure of Metallic Sodium

Abstract

The equilibrium lattice parameter, the compressibility, and the cohesive energy of metallic sodium at 0 °K are calculated a priori by the local-effective-potential approximation of the Kohn-Sham scheme, in which all electron wave functions are brought into self-consistency. The results are in reasonably good agreement with the measured values.