QXMD: Nonadiabatic Quantum Molecular Dynamics

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 plane-wave basis, 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.

QXMD is supported as part of the Computational Materials Sciences Program funded by the US Department of Energy, Office of Science, Basic Energy Sciences, under Award Number DE-SC0014607.

This manual is organized into the following sections.