QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine

  • Non-adiabatic Quantum Molecular Dynamics
  • Scalable Parallel Quantum Molecular Dynamics
  • Multiscale Shock Technique (MSST)
  • External Electric Field

A scalable parallel software for quantum molecular dynamics (QMD) with various extensions (X), where X currently supported include adiabatic and non-adiabatic (NA). QMD follows the trajectories of all atoms, while interatomic forces are computed quantum mechanically based on density functional theory (DFT) with a plane-wave basis and pseudopotential formalism. NAQMD describes electronic excitations using the linear-response time-dependent DFT (LR-TDDFT). Transitions between excited electronic states are treated using surface hopping algorithm. Photo-excitation is described as a non-adiabatic process that involves electronic transitions and coupled nuclear motion.

Software Download Link
IBM BlueGene/Q

ALCF Mira, mpiwrapper-xl

Cray XC40

ALCF Theta, Cray Programming Environment


CentOS 7.3, ifort 16.0, OpenMP 1.8

Source Code
GitHub Repository
Documentation download links

Please refer to the following page for QXMD manual

Frequently Asked Questions

Q: Executable didn't run on my machine, can you please help?
A: Executable depends on machine environment and may not run. Please download source code from QXMD Github repository and build it on your environment.
Please refer to Installation section in the QXMD online manual.

For frequently asked questions, please click here 

How to cite QXMD

Please cite the following article for QXMD

  • QXMD: An open-source program for nonadiabatic quantum molecular dynamics
    F. Shimojo, S. Fukushima, H. Kumazoe, M. Misawa, S. Ohmura, P. Rajak, K. Shimamura, L. Bassman, S. Tiwari, R. K. Kalia, A. Nakano, and P. Vashishta
    SoftwareX 10, 100307: 1-5  (2019)
Selected Publications

Published on September 11th, 2017

Last updated on July 31st, 2023