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• W2969108705 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." @default.
• W2969108705 created "2019-08-22" @default.
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• W2969108705 date "2019-07-01" @default.
• W2969108705 modified "2023-10-14" @default.
• W2969108705 title "QXMD: An open-source program for nonadiabatic quantum molecular dynamics" @default.
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• W2969108705 doi "https://doi.org/10.1016/j.softx.2019.100307" @default.
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