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

8 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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QXMD : An open-source program for nonadiabatic quantum molecular dynamics. / Shimojo, Fuyuki; Fukushima, S.; Kumazoe, Hiroyuki; Misawa, Masaaki; Ohmura, Satoshi; Rajak, Pankaj; Shimamura, K.; Bassman, Lindsay; Tiwari, Subodh; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, P.

In: SoftwareX, Vol. 10, 100307, 01.07.2019.

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

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AU - Ohmura, Satoshi

AU - Rajak, Pankaj

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