Python based electron force field
Author:
- Sebastian Schwalbe (SS, theonov13@gmail.com)
Side-kick:
- Kai Trepte (KT, trept1k@cmich.edu)
- Simon Liebing (SL)
Coding language: python2.7
PyEFF is a implementation of the electron force field (currently in the EFF1 formulation). In contrast to the orginal implementation the main focus of this implementation is the optimimization of nuclei and electron positions ("thermostatics"). The code is written in a way to be readable for anyone and not optimized for large scale production runs.
- Su, J. T. and Goddard, W. A. III, 2007. Excited electron dynamics modeling of warm dense matter. Phys. Rev. Lett. 99:185003.
- Su, J. T., 2007. An electron force field for simulating large scaleexcited electron dynamics, California Institute of Technology
Pyeff is written in python and depends on the python - packages:
- numpy
- scipy
- ase
and for debuging purpose on
- sympy
as well as
- matplotlib
for plotting purpose.
Serveral different examples with explanation can be found in the tests directory.
If you are using PyEFF for scientific publications please cite the following paper