Ab initio path integral molecular dynamics simulation of hydrogen in silicon

M. I. J. Probert, M. J. Glover

Research output: Chapter in Book/Report/Conference proceedingConference contribution


We report results of a first-principles theoretical study of an isolated neutral hydrogen atom in crystalline silicon. Spin-polarised density functional theory is used to treat the electrons, and the path-integral molecular dynamics method is used to describe the quantum properties of the nucleus at finite temperature. This is necessary as the hydrogen atom has sufficiently low mass that it exhibits significant nuclear quantum delocalisation and zero-point motion even at room temperature. Unlike post-hoc treatments, such as calculating a static potential energy surface, the path-integral treatment enables such effects to be included "on-the-fly". This is found to be significant, as a coupling is found between the structure of the host silicon lattice and the quantum delocalisation of the hydrogen defect.

Original languageEnglish
Title of host publicationHydrogen in Matter
EditorsGR Myneni, B Hjorvarsson
Place of PublicationMELVILLE
PublisherAmerican Institute of Physics
Number of pages9
ISBN (Print)0-7354-0329-5
Publication statusPublished - 2006


  • ab initio
  • path integral molecular dynamics
  • hydrogen
  • muon
  • silicon

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