PySCES – Python code for Linearized Semi-Classical Dynamics with On-the-fly Electronic Structure
Creators
Description
PySCES is a highly parallelized PYTHON program to perform nonadiabatic molecular dynamics simulation for large–scale open quantum systems through the Linearized Semiclassical Initial Value Representation (LSC–IVR). Every dynamical variable in a simulation is propagated in phase space as prescribed by LSC-IVR. The electronic structure variables necessary to integrate the equations of motion are provided "on-the-fly" through the interface established between the code and external electronic structure softwares, specifically TeraChem and GAMESS. The current implementation is capable of computing an electronic population correlation function through three different population estimators. For more details, we refer readers to earlier studies:
PySCES
• C. A. Myers, K. Miyazaki, T. Trepl, C. M. Isborn, and N Ananth. "GPU-Accelerated On-the-fly Nonadiabatic Semiclassical Dynamics," J. Chem. Phys. (submitted, 2024)
LSC–IVR
• W. H. Miller, J. Phys. Chem. A 105, 2942– 2955 (2001)
• Q. Shi and E. Geva, J. Chem. Phys. 118, 8173 (2003)
On-the-fly implementation of LSC–IVR and different population estimators
• K. Miyazaki and N. Ananth, J. Chem. Phys., 159, 124110 (2023)
Files
PySCES-tc_paper.zip
Files
(494.3 kB)
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Additional details
Related works
- References
- Journal article: 10.1063/5.0163371 (DOI)
Dates
- Updated
-
2024-06-14Initial upload
Software
- Repository URL
- https://github.com/AnanthGroup/PySCES/tree/tc_paper
- Programming language
- Python
- Development Status
- Active