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 Oftelie, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, P. Vashishta

    Research output: Contribution to journalArticlepeer-review

    32 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

    Keywords

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

    ASJC Scopus subject areas

    • Software
    • Computer Science Applications

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