Car–Parrinello methods

Abstract

Brief descriptions are given of the total-energy pseudopotential technique and of Car and Parrinello's molecular dynamics method for performing pseudopotential calculations. A review of the technical problems associated with performing total-energy pseudopotential calculations is presented. A number of alternative computational schemes for performing total-energy pseudopotential calculations are described and it is shown that all the technical problems associated with the total-energy pseudopotential method can be overcome by using a computational scheme based on conjugate gradient techniques.