Fully-Selfconsistent Electronic-Structure Calculation Using Nonorthogonal Localized Orbitals within a Finite-Difference Real-Space Scheme and Ultrasoft Pseudopotential

Abstract

We construct a fully-selfconsistent formalismof ab initio electronic-structure calculations, where basis orbitals are localized, nonorthogonal, andgiven on a real-space regular grid.A window function is adoptedto optimize localized basis orbitals.As an example, the ground state of diamond crystal is calculatedusing the ultrasoft pseudopotential.