Car-Parrinello Molecular Dynamics With A Sinusoidal Time-Dependent Potential Field
Tobias Alznauer, Irmgard Frank
TL;DR
This paper introduces a method for applying a sinusoidal time-dependent external potential in Car-Parrinello molecular dynamics, enabling better simulation of electron and ion transfer processes in periodic systems.
Contribution
The authors implement a sine potential in CPMD to handle external fields in periodic boundary conditions, expanding simulation capabilities.
Findings
Successful implementation of sinusoidal potential in CPMD
Application to electron transfer in molecular systems
Application to ion transfer in molecular systems
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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Taxonomy
TopicsMolecular Junctions and Nanostructures · Spectroscopy and Quantum Chemical Studies · Photochemistry and Electron Transfer Studies