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

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

Research output: Contribution to journal › Article › peer-review

49 Scopus citations

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
Journal	SoftwareX
Volume	10
DOIs	https://doi.org/10.1016/j.softx.2019.100307
State	Published - Jul 1 2019
Externally published	Yes

Access to Document

10.1016/j.softx.2019.100307

Cite this

@article{ad9ff22bf5f749de90cff09ed67a75dd,

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.",

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

year = "2019",

month = jul,

day = "1",

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

language = "English",

volume = "10",

journal = "SoftwareX",

issn = "2352-7110",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - QXMD: 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 Oftelie, Lindsay

AU - Tiwari, Subodh

AU - Kalia, Rajiv K.

AU - Nakano, Aiichiro

AU - Vashishta, P.

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.

UR - https://www.scopus.com/pages/publications/85070225664

U2 - 10.1016/j.softx.2019.100307

DO - 10.1016/j.softx.2019.100307

M3 - Article

SN - 2352-7110

VL - 10

JO - SoftwareX

JF - SoftwareX

ER -

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

Abstract

Access to Document

Fingerprint

Cite this