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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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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