An efficient k.p method for calculation of total energy and electronic density of states

Abstract

An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells.

References in corpus (1)

• Optimal basis set for electronic structure calculations in periodic systems

Cited by in corpus (3)

• Wannier-based calculation of the orbital magnetization in crystals
• First-principles theory of the orbital magnetization
• An ab-initio converse NMR approach for pseudopotentials