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

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

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...

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Main Authors: Fuyuki Shimojo, Shogo Fukushima, Hiroyuki Kumazoe, Masaaki Misawa, Satoshi Ohmura, Pankaj Rajak, Kohei Shimamura, Lindsay Bassman, Subodh Tiwari, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta
Format: Article
Language:English
Published: Elsevier 2019-07-01
Series:SoftwareX
Online Access:http://www.sciencedirect.com/science/article/pii/S2352711019300512
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spelling doaj-8c2f9dba4ab54c00af61265d747274b22020-11-25T01:13:35ZengElsevierSoftwareX2352-71102019-07-0110QXMD: An open-source program for nonadiabatic quantum molecular dynamicsFuyuki Shimojo0Shogo Fukushima1Hiroyuki Kumazoe2Masaaki Misawa3Satoshi Ohmura4Pankaj Rajak5Kohei Shimamura6Lindsay Bassman7Subodh Tiwari8Rajiv K. Kalia9Aiichiro Nakano10Priya Vashishta11Department of Physics, Kumamoto University, Kumamoto 860-8555, JapanDepartment of Physics, Kumamoto University, Kumamoto 860-8555, JapanDepartment of Physics, Kumamoto University, Kumamoto 860-8555, JapanFaculty of Science and Engineering, Kyushu Sangyo University, Fukuoka 813-8503, JapanResearch Center for Condensed Matter Physics, Hiroshima Institute of Technology, Hiroshima 731-5193, JapanLeadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, United StatesGraduate School of System Informatics, Kobe University, Kobe 657-8501, JapanCollaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United StatesCollaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United StatesCollaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United StatesCollaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United States; Corresponding author.Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United StatesQXMD 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: Nonadiabatic quantum molecular dynamics, Parallel computing, Hands-on traininghttp://www.sciencedirect.com/science/article/pii/S2352711019300512
collection DOAJ
language English
format Article
sources DOAJ
author Fuyuki Shimojo
Shogo Fukushima
Hiroyuki Kumazoe
Masaaki Misawa
Satoshi Ohmura
Pankaj Rajak
Kohei Shimamura
Lindsay Bassman
Subodh Tiwari
Rajiv K. Kalia
Aiichiro Nakano
Priya Vashishta
spellingShingle Fuyuki Shimojo
Shogo Fukushima
Hiroyuki Kumazoe
Masaaki Misawa
Satoshi Ohmura
Pankaj Rajak
Kohei Shimamura
Lindsay Bassman
Subodh Tiwari
Rajiv K. Kalia
Aiichiro Nakano
Priya Vashishta
QXMD: An open-source program for nonadiabatic quantum molecular dynamics
SoftwareX
author_facet Fuyuki Shimojo
Shogo Fukushima
Hiroyuki Kumazoe
Masaaki Misawa
Satoshi Ohmura
Pankaj Rajak
Kohei Shimamura
Lindsay Bassman
Subodh Tiwari
Rajiv K. Kalia
Aiichiro Nakano
Priya Vashishta
author_sort Fuyuki Shimojo
title QXMD: An open-source program for nonadiabatic quantum molecular dynamics
title_short QXMD: An open-source program for nonadiabatic quantum molecular dynamics
title_full QXMD: An open-source program for nonadiabatic quantum molecular dynamics
title_fullStr QXMD: An open-source program for nonadiabatic quantum molecular dynamics
title_full_unstemmed QXMD: An open-source program for nonadiabatic quantum molecular dynamics
title_sort qxmd: an open-source program for nonadiabatic quantum molecular dynamics
publisher Elsevier
series SoftwareX
issn 2352-7110
publishDate 2019-07-01
description 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: Nonadiabatic quantum molecular dynamics, Parallel computing, Hands-on training
url http://www.sciencedirect.com/science/article/pii/S2352711019300512
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