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

Fuyuki Shimojo | Zendy; Shogo Fukushima | Zendy; Hiroyuki Kumazoe | Zendy; Masaaki Misawa | Zendy; Satoshi Ohmura | Zendy; Pankaj Rajak | Zendy; Kohei Shimamura | Zendy; Lindsay Bassman Oftelie | Zendy; Subodh Tiwari | Zendy; Rajiv K. Kalia | Zendy; Aiichiro Nakano | Zendy; Priya Vashishta | Zendy

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

Author(s) -

Fuyuki Shimojo,

Shogo Fukushima,

Hiroyuki Kumazoe,

Masaaki Misawa,

Satoshi Ohmura,

Pankaj Rajak,

Kohei Shimamura,

Lindsay Bassman Oftelie,

Subodh Tiwari,

Rajiv K. Kalia,

Aiichiro Nakano,

Priya Vashishta

Publication year - 2019

Publication title -

softwarex

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.528

H-Index - 21

ISSN - 2352-7110

DOI - 10.1016/j.softx.2019.100307

Subject(s) - scalability , computer science , molecular dynamics , set (abstract data type) , computational science , quantum , dynamics (music) , density functional theory , open source , basis (linear algebra) , basis set , physics , software , quantum mechanics , programming language , mathematics , geometry , database , acoustics

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.

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