Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field
classification
⚛️ physics.chem-ph
keywords
molecularcar-parrinellodynamicsfieldpotentialapplicationsapplyingboundary
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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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