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

Published 24 Aug 2012 in physics.chem-ph | (1208.4976v2)

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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