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

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

SoftwareX (Jul 2019)

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

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

Affiliations

Fuyuki Shimojo: Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Shogo Fukushima: Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Hiroyuki Kumazoe: Department of Physics, Kumamoto University, Kumamoto 860-8555, Japan
Masaaki Misawa: Faculty of Science and Engineering, Kyushu Sangyo University, Fukuoka 813-8503, Japan
Satoshi Ohmura: Research Center for Condensed Matter Physics, Hiroshima Institute of Technology, Hiroshima 731-5193, Japan
Pankaj Rajak: Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, United States
Kohei Shimamura: Graduate School of System Informatics, Kobe University, Kobe 657-8501, Japan
Lindsay Bassman: Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United States
Subodh Tiwari: Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United States
Rajiv K. Kalia: Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United States
Aiichiro Nakano: Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United States; Corresponding author.
Priya Vashishta: Collaboratory for Advanced Computing and Simulations, University of Southern California, Los Angeles, CA 90089-0242, United States

Journal volume & issue: Vol. 10

Abstract

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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

Published in SoftwareX

ISSN: 2352-7110 (Online)
Publisher: Elsevier
Country of publisher: Netherlands
LCC subjects: Science: Mathematics: Instruments and machines: Electronic computers. Computer science: Computer software
Website: http://www.journals.elsevier.com/softwarex/

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