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

Tobias Alznauer; Irmgard Frank

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

Tobias Alznauer, Irmgard Frank

Publikation: Arbeitspapier/Preprint › Preprint

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.

Originalsprache	Englisch
Publikationsstatus	Elektronisch veröffentlicht (E-Pub) - 24 Aug. 2012

Zugriff auf Dokument

https://arxiv.org/abs/1208.4976Lizenz: Arxiv nonexclusive-distrib 1.0

Dieses zitieren

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