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
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
