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An open-source application for first-principles molecular dynamics simulation based on pseudo-potential and plane-wave basis set. This application enables accurate molecular dynamics by density functional theory and Car-Parrinello method. It also supports structure optimization, Born-Oppenheimer molecular dynamics, path-integral molecular dynamics, calculation of response functions, the QM/MM method, and excited-state calculation.

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Official site

It is distributed free of charge to non-profit Organizations under the CPMD Free License. <a href="http://cpmd.org/the-code" target="_blank">http://cpmd.org/the-code</a>

License

It is distributed free of charge to non-profit Organizations under the CPMD Free License.
http://cpmd.org/the-code

Related App
  • CIF2Cell
Related keywords
  • Density functional method
  • First-principles molecular dynamics
  • Kohn-Sham method
  • Plane wave basis
  • Pseudopotential method
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