Nonlocal pseudopotentials in molecular-dynamical density-functional theory: Application toSiO2

Abstract

Silicon dioxide is fundamental in geology, in the electronic materials industry, and in the glass industry. We have carried out an ab initio total energy minimization study of the structure and bonding of alpha cristobalite using nonlocal pseudopotentials in a Car-Parrinello–type molecular dynamical method. The electronic energy is expressed in the local-density approximation. The use of a separable nonlocal pseudopotential preserves the O(M lnM) scaling of the computation for M plane waves. The resulting theoretically computed minimum energy structure agrees well with experiment.