The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations

  title={The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations},
  author={Gerald Lippert and J{\"u}rg Hutter and Michele Parrinello},
  journal={Theoretical Chemistry Accounts},
Abstract. A new algorithm for density-functional-theory-based ab initio molecular dynamics simulations is presented. The Kohn–Sham orbitals are expanded in Gaussian-type functions and an augmented-plane-wave-type approach is used to represent the electronic density. This extends previous work of ours where the density was expanded only in plane waves. We describe the total density in a smooth extended part which we represent in plane waves as in our previous work and parts localised close to… Expand
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