sh_tully
Implementation of trajectory surface hopping using velocity Verlet algorithm and Tully approach
Science Score: 44.0%
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Low similarity (6.7%) to scientific vocabulary
Repository
Implementation of trajectory surface hopping using velocity Verlet algorithm and Tully approach
Basic Info
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Metadata Files
README.md
SH_Tully
We share our own implementation of the trajectory surface hopping method based on Tully's approach using the velocity Verlet algorithm. This approach is often called fewest switches surface hopping (FSSH) because distributes the trajectories between the electronic states according to the computed state probabilities using a minimum number of hops[1]. This implementation works as a pluging of PySurf; a software framework for data science applications in computational chemistry[2].
Requirements and Installation
Create a python enviroment (Python3.8+). Install PySurf and all its requirements. Clone the pysurf_plugins folder at home directory.
Settings
Go to pysurf/pusurf folder. Open __init__.py file, add the following line: home = os.path.expanduser("~") and change the following line: user_plugins = os.path.join(base, "plugins") to user_plugins = os.path.join(home, "pysurf_plugins").
References
[1] Tully, J. C. Molecular dynamics with electronic transitions. J. Chem. Phys. 1990, 93, 1061–1071.
[2] Menger, M. F. S. J.; Ehrmaier, J.; Faraji, S. PySurf: A Framework for Database Accelerated Direct Dynamics. J. Chem. Theory Comput. 2020, 16, 7681–7689.
Owner
- Name: gatox
- Login: gatox
- Kind: user
- Repositories: 1
- Profile: https://github.com/gatox
Citation (CITATION.cff)
# This CITATION.cff file was generated with cffinit. # Visit https://bit.ly/cffinit to generate yours today! cff-version: 1.2.0 title: New plugin for PySurf to run nonadiabatic dynamics message: >- If you use this software, please cite it using the metadata from this file. type: software authors: - family-names: "Salazar" given-names: "Edison X." orcid: "https://orcid.org/0000-0002-1975-1870" - family-names: "Menger" given-names: "Maximilian F. S. J." orcid: "https://orcid.org/0000-0003-1442-9601" - family-names: "Faraji" given-names: "Shirin" orcid: "https://orcid.org/0000-0002-6421-4599" url: "https://github.com/gatox/SH_Tully.git"