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

doi:10.1016/j.softx.2019.100307

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 journal › Article › peer-review

25 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 language	English
Article number	100307
Journal	SoftwareX
Volume	10
DOIs	https://doi.org/10.1016/j.softx.2019.100307
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

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10.1016/j.softx.2019.100307

Cite this

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title = "QXMD: An open-source program for nonadiabatic quantum molecular dynamics",

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.",

keywords = "Hands-on training, Nonadiabatic quantum molecular dynamics, Parallel computing",

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

note = "Funding Information: This work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy , Office of Science, Basic Energy Sciences, under Award Number DE-SC0014607 . Publisher Copyright: {\textcopyright} 2019 The Authors",

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doi = "10.1016/j.softx.2019.100307",

language = "English",

volume = "10",

journal = "SoftwareX",

issn = "2352-7110",

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T2 - An open-source program for nonadiabatic quantum molecular dynamics

AU - Shimojo, Fuyuki

AU - Fukushima, S.

AU - Kumazoe, Hiroyuki

AU - Misawa, Masaaki

AU - Ohmura, Satoshi

AU - Rajak, Pankaj

AU - Shimamura, K.

AU - Bassman, Lindsay

AU - Tiwari, Subodh

AU - Kalia, Rajiv K.

AU - Nakano, Aiichiro

AU - Vashishta, P.

N1 - Funding Information: This work was supported as part of the Computational Materials Sciences Program funded by the U.S. Department of Energy , Office of Science, Basic Energy Sciences, under Award Number DE-SC0014607 . Publisher Copyright: © 2019 The Authors

PY - 2019/7/1

Y1 - 2019/7/1

N2 - 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.

AB - 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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KW - Nonadiabatic quantum molecular dynamics

KW - Parallel computing

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

Abstract

Keywords

ASJC Scopus subject areas

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