Electronic structure methods: Augmented Waves, Pseudopotentials and the Projector Augmented Wave Method

摘要

The main goal of electronic structure methods is to solve the Schroedingerequation for the electrons in a molecule or solid, to evaluate the resultingtotal energies, forces, response functions and other quantities of interest. Inthis paper we describe the basic ideas behind the main electronic structuremethods such as the pseudopotential and the augmented wave methods and provideselected pointers to contributions that are relevant for a beginner. We giveparticular emphasis to the Projector Augmented Wave (PAW) method developed byone of us, an electronic structure method for ab-initio molecular dynamics withfull wavefunctions. We feel that it allows best to show the common conceptionalbasis of the most widespread electronic structure methods in materials science.