Determination of the energy bands of metallic lithium by the variational cellular method

Abstract

The recently proposed variational cellular method (VCM) is extended to periodic structures with one atom per unit cell. The method as outlined in this paper is applied to the calculation of the band structure of metallic lithium. The results show that the VCM leads to accurate energy levels for Li requiring a small computational effort. It is concluded that the results are sufficiently encouraging to suggest the application of the method to more complex crystals.