GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics

GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized semiclassical dynamics approach with the TeraChem electronic structure program. We describe the computational workflow of the “PySCES” code interface, a Python code for semiclassical dynamics with on-the-fly el...

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Bibliographic Details
Published inThe Journal of chemical physics Vol. 161; no. 8
Main Authors Myers, Christopher A., Miyazaki, Ken, Trepl, Thomas, Isborn, Christine M., Ananth, Nandini
Format Journal Article
LanguageEnglish
Published United States American Institute of Physics 28.08.2024
Subjects
Acetonitrile
Charge materials
Charge transfer
Dynamics
Electron states
Electronic structure
Molecular structure
Python
Workflow
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ISSN0021-9606
1089-7690
1089-7690
DOI10.1063/5.0223628

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Summary:GPU-accelerated on-the-fly nonadiabatic dynamics is enabled by interfacing the linearized semiclassical dynamics approach with the TeraChem electronic structure program. We describe the computational workflow of the “PySCES” code interface, a Python code for semiclassical dynamics with on-the-fly electronic structure, including parallelization over multiple GPU nodes. We showcase the abilities of this code and present timings for two benchmark systems: fulvene solvated in acetonitrile and a charge transfer system in which a photoexcited zinc-phthalocyanine donor transfers charge to a fullerene acceptor through multiple electronic states on an ultrafast timescale. Our implementation paves the way for an efficient semiclassical approach to model the nonadiabatic excited state dynamics of complex molecules, materials, and condensed phase systems.
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ISSN:0021-9606
1089-7690
1089-7690
DOI:10.1063/5.0223628