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.
Original language | English |
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Article number | 100307 |
Journal | SoftwareX |
Volume | 10 |
DOIs | |
Publication status | Published - Jul 1 2019 |
Externally published | Yes |
Keywords
- Hands-on training
- Nonadiabatic quantum molecular dynamics
- Parallel computing
ASJC Scopus subject areas
- Software
- Computer Science Applications