pySpawn
This software package performs quantum nonadiabatic molecular dynamics simulations in the full multiple spawning and full multiple cloning approximations. It is written in Python, highly extensible, and designed to take advantage of large-scale shared computer resources.
Software Application
Documentation
Publications
PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics, D. A. Fedorov, S. Seritan, B. S. Fales, T. J. Martínez, and B. G. Levine, J. Chem. Theory Comput., accepted (2020) https://doi.org/10.1021/acs.jctc.0c00575Nonadiabatic
Quantum Molecular Dynamics in Dense Manifolds of Electronic States, D. A. Fedorov and B. G. Levine, J. Phys. Chem. Lett., 10, 4542 (2019) https://doi.org/10.1021/acs.jpclett.9b01902
CCS Contributor(s)
Software Contributions Supported by CCS award
The implementation of the full multiple cloning approximation was supported by DOE-CCS
Summary
quantum nonadiabatic molecular dynamics simulations