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Multiple Cloning in Dense Manifolds of States

version 0.0 Based on the pySpawn code created by Benjamin G. Levine, Dmitry A. Fedorov Michigan State University

Citation

If you use this code, we ask that you cite as follows:

"MCDMS is a nonadiabatic molecular dynamics software package written by Dmitry A.Fedorov, B. G. Levine"

The article can be found at https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.9b01902

License

See LICENSE file

Features

This is a code performing multiple cloning in dense manifolds of states simulation written in python. It is based on the pySpawn code, from which major parts od code are borrowed. However, there are significant algorithmic differences that it is impractical to keep the capabilities of both programs in the single package. Right MCDMS has the following features:

  • Runs in the diabatic basis on test systems using cloning to a state procedure.
  • Instead of exact eigenstates, approximate eigenstates can be used.
  • An analysis module for processing of simulation data.

Interfaces

Not available yet

Contact

MCDMS is developed and maintained primarily by Dmitry A. Fedorov, dfedorov@nevada.unr.edu.