Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field

Publikation: Arbeitspapier/Preprint › Preprint

Autoren

  • Tobias Alznauer
  • Irmgard Frank

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OriginalspracheEnglisch
PublikationsstatusElektronisch veröffentlicht (E-Pub) - 24 Aug. 2012

Abstract

We solve the problem of applying an external field in periodic boundary conditions by choosing a sine potential. We present an implementation in the Car-Parrinello molecular dynamics code (CPMD) and discuss applications to electron and ion transfers in complex molecular systems.

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Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field. / Alznauer, Tobias; Frank, Irmgard.
2012.

Publikation: Arbeitspapier/Preprint › Preprint

Alznauer T, Frank I. Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field. 2012 Aug 24. Epub 2012 Aug 24.
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