Pseudopotentials and Total Energy Calculations

Abstract

It has recently become possible to use pseudopotential and total energy techniques to determine crystal structures, solid-solid phase transformations, lattice constants, bulk moduli, shear moduli, cohesive energies, phonon spectra and other static and dynamical properties of solids. The only inputs are the atomic number and mass of the constituent elements and a group of crystal structures to test, yet the results are highly accurate. Some of these results together with a description of the development of the pseudopotential approach and applications are presented.