All-electron ab-initio molecular dynamics

  title={All-electron ab-initio molecular dynamics},
  author={Matthias Krack and Michele Parrinello},
  journal={Physical Chemistry Chemical Physics},
We present an all-electron implementation of the Gaussian and augmented plane wave density functional method (GAPW method), which allows ab-initio density functional calculations for periodic and non-periodic systems. The GAPW method uses a Gaussian basis set to expand the Kohn–Sham orbitals, whereas an augmented plane wave basis set is introduced as an auxiliary basis set to expand the electronic charge density. The results of the all-electron calculations for a representative set of small… Expand
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