QXMD: An open-source program for nonadiabatic quantum molecular dynamics

Fuyuki Shimojo, S. Fukushima, Hiroyuki Kumazoe, Masaaki Misawa, Satoshi Ohmura, Pankaj Rajak, K. Shimamura, Lindsay Bassman, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, P. Vashishta

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

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 languageEnglish
Article number100307
JournalSoftwareX
Volume10
DOIs
Publication statusPublished - Jul 1 2019
Externally publishedYes

Keywords

  • Hands-on training
  • Nonadiabatic quantum molecular dynamics
  • Parallel computing

ASJC Scopus subject areas

  • Software
  • Computer Science Applications

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