PYXAID is a Python extension for the ab initio real-time electronic and nuclear dynamics simulations. The acronym stands for: PYthon eXtension for Ab Initio Dynamics. Its main focus is on the non-adiabatic molecular dynamics in condensed matter systems. It is an open-source, flexible, and computationally efficient implementation of the NA-MD methodology in the framework of Kohn−Sham (KS) density functional theory (DFT). It implements a number of basic and more advanced functionalities, including fewest-switches surface hopping (FSSH), decoherence-induced surface hopping (DISH), multielectron adiabatic representation of the time-dependent KS (TD-KS) equations, and explicit field−matter interactions. It applies the classical path approximation to the fewest switches surface hopping approach that achieves additional and considerable computational savings. It is an efficient computational tool that can be applied to study photoinduced dynamics at the ab initio level in systems composed of hundreds of atoms and involving thousands of electronic states. Several pre- and post-processing utilities are included that help to analyze the results of quantum-mechanical simulations. Additional information can be found here.

Published on May 17th, 2017

Last updated on January 27th, 2020