QXMD: An open-source program for nonadiabatic quantum molecular dynamics
Abstract
QXMD is a scalable, parallel program for Quantum Molecular Dynamics simulations with various eXtensions. Its simulation engine is based on (time-dependent) density functional theory using pseudopotentials and a plane-wave basis set, while extensions include nonadiabatic electron-nuclei dynamics and multiscale shock technique. QXMD serves as a community-development platform for new methods and algorithms, a research platform on high-end parallel supercomputers, and an educational platform for hands-on training.
- Publication:
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SoftwareX
- Pub Date:
- July 2019
- DOI:
- 10.1016/j.softx.2019.100307
- Bibcode:
- 2019SoftX..1000307S
- Keywords:
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- Nonadiabatic quantum molecular dynamics;
- Parallel computing;
- Hands-on training