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

Shimojo, Fuyuki; Fukushima, Shogo; Kumazoe, Hiroyuki; Misawa, Masaaki; Ohmura, Satoshi; Rajak, Pankaj; Shimamura, Kohei; Bassman Oftelie, Lindsay; Tiwari, Subodh; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

doi:10.1016/j.softx.2019.100307

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

Journal Article · 30 June 2019 · SoftwareX

DOI: https://doi.org/10.1016/j.softx.2019.100307 · OSTI ID:1547939

Shimojo, Fuyuki; Fukushima, Shogo; Kumazoe, Hiroyuki; Misawa, Masaaki; Ohmura, Satoshi; Rajak, Pankaj; Shimamura, Kohei; Bassman Oftelie, Lindsay; Tiwari, Subodh; Kalia, Rajiv K.; Nakano, Aiichiro; Vashishta, Priya

Not Available

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0014607

OSTI ID:: 1547939

Journal Information:: SoftwareX, Journal Name: SoftwareX Journal Issue: C Vol. 10; ISSN 2352-7110

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

References (34)

Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism Kochat, Vidya; Apte, Amey; Hachtel, Jordan A. Advanced Materials, Vol. 29, Issue 43 https://doi.org/10.1002/adma.201703754	journal	October 2017
Accurate description of van der Waals complexes by density functional theory including empirical corrections Grimme, Stefan Journal of Computational Chemistry, Vol. 25, Issue 12 https://doi.org/10.1002/jcc.20078	journal	January 2004
Adaptive machine learning framework to accelerate ab initio molecular dynamics Botu, Venkatesh; Ramprasad, Rampi International Journal of Quantum Chemistry, Vol. 115, Issue 16 https://doi.org/10.1002/qua.24836	journal	December 2014
Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory Shimojo, Fuyuki; Kalia, Rajiv K.; Nakano, Aiichiro Computer Physics Communications, Vol. 167, Issue 3 https://doi.org/10.1016/j.cpc.2005.01.005	journal	May 2005
Large nonadiabatic quantum molecular dynamics simulations on parallel computers Shimojo, Fuyuki; Ohmura, Satoshi; Mou, Weiwei Computer Physics Communications, Vol. 184, Issue 1 https://doi.org/10.1016/j.cpc.2012.08.001	journal	January 2013
Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe ₂ Monolayer Bassman, Lindsay; Krishnamoorthy, Aravind; Kumazoe, Hiroyuki Nano Letters, Vol. 18, Issue 8 https://doi.org/10.1021/acs.nanolett.8b00474	journal	July 2018
Hydrogen-on-Demand Using Metallic Alloy Nanoparticles in Water Shimamura, Kohei; Shimojo, Fuyuki; Kalia, Rajiv K. Nano Letters, Vol. 14, Issue 7 https://doi.org/10.1021/nl501612v	journal	June 2014
Ultrafast non-radiative dynamics of atomically thin MoSe2 Lin, Ming-Fu; Kochat, Vidya; Krishnamoorthy, Aravind Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/s41467-017-01844-2	journal	November 2017
Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface X-ray scattering Tung, I-Cheng; Krishnamoorthy, Aravind; Sadasivam, Sridhar Nature Photonics, Vol. 13, Issue 6 https://doi.org/10.1038/s41566-019-0387-5	journal	March 2019
The nature of free-carrier transport in organometal halide perovskites Hakamata, Tomoya; Shimamura, Kohei; Shimojo, Fuyuki Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep19599	journal	January 2016
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin The Journal of Chemical Physics, Vol. 119, Issue 6 https://doi.org/10.1063/1.1590951	journal	August 2003
Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations Meng, Sheng; Kaxiras, Efthimios The Journal of Chemical Physics, Vol. 129, Issue 5 https://doi.org/10.1063/1.2960628	journal	August 2008
Molecular dynamics with electronic transitions Tully, John C. The Journal of Chemical Physics, Vol. 93, Issue 2 https://doi.org/10.1063/1.459170	journal	July 1990
Nanoscopic mechanisms of singlet fission in amorphous molecular solid Mou, Weiwei; Hattori, Shinnosuke; Rajak, Pankaj Applied Physics Letters, Vol. 102, Issue 17 https://doi.org/10.1063/1.4795138	journal	April 2013
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations Shimojo, Fuyuki; Hattori, Shinnosuke; Kalia, Rajiv K. The Journal of Chemical Physics, Vol. 140, Issue 18 https://doi.org/10.1063/1.4869342	journal	May 2014
A crossover in anisotropic nanomechanochemistry of van der Waals crystals Shimamura, Kohei; Misawa, Masaaki; Li, Ying Applied Physics Letters, Vol. 107, Issue 23 https://doi.org/10.1063/1.4937268	journal	December 2015
Crystalline anisotropy of shock-induced phenomena: Omni-directional multiscale shock technique Shimamura, Kohei; Misawa, Masaaki; Ohmura, Satoshi Applied Physics Letters, Vol. 108, Issue 7 https://doi.org/10.1063/1.4942191	journal	February 2016
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Nonlinear ionic pseudopotentials in spin-density-functional calculations Louie, Steven G.; Froyen, Sverre; Cohen, Marvin L. Physical Review B, Vol. 26, Issue 4 https://doi.org/10.1103/PhysRevB.26.1738	journal	August 1982
First-principles molecular-dynamics simulation of expanded liquid rubidium Shimojo, Fuyuki; Zempo, Y.; Hoshino, Kozo Physical Review B, Vol. 52, Issue 13 https://doi.org/10.1103/PhysRevB.52.9320	journal	October 1995
Bonding and Structure of Ceramic-Ceramic Interfaces Shimamura, Kohei; Shimojo, Fuyuki; Kalia, Rajiv K. Physical Review Letters, Vol. 111, Issue 6 https://doi.org/10.1103/PhysRevLett.111.066103	journal	August 2013
Efficacious Form for Model Pseudopotentials Kleinman, Leonard; Bylander, D. M. Physical Review Letters, Vol. 48, Issue 20 https://doi.org/10.1103/PhysRevLett.48.1425	journal	May 1982
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
Direct calculation of electron density in density-functional theory Yang, Weitao Physical Review Letters, Vol. 66, Issue 11 https://doi.org/10.1103/PhysRevLett.66.1438	journal	March 1991
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
First-Principles Approach to Insulators in Finite Electric Fields Souza, Ivo; Íñiguez, Jorge; Vanderbilt, David Physical Review Letters, Vol. 89, Issue 11 https://doi.org/10.1103/PhysRevLett.89.117602	journal	August 2002
Ab initio Molecular Dynamics in a Finite Homogeneous Electric Field Umari, P.; Pasquarello, Alfredo Physical Review Letters, Vol. 89, Issue 15 https://doi.org/10.1103/PhysRevLett.89.157602	journal	September 2002
A Method for Tractable Dynamical Studies of Single and Double Shock Compression Reed, Evan J.; Fried, Laurence E.; Joannopoulos, J. D. Physical Review Letters, Vol. 90, Issue 23 https://doi.org/10.1103/PhysRevLett.90.235503	journal	June 2003
Trajectory Surface Hopping in the Time-Dependent Kohn-Sham Approach for Electron-Nuclear Dynamics Craig, Colleen F.; Duncan, Walter R.; Prezhdo, Oleg V. Physical Review Letters, Vol. 95, Issue 16 https://doi.org/10.1103/PhysRevLett.95.163001	journal	October 2005
Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients Payne, M. C.; Teter, M. P.; Allan, D. C. Reviews of Modern Physics, Vol. 64, Issue 4 https://doi.org/10.1103/RevModPhys.64.1045	journal	October 1992
The Design and Implementation of FFTW3 Frigo, M.; Johnson, S. G. Proceedings of the IEEE, Vol. 93, Issue 2 https://doi.org/10.1109/JPROC.2004.840301	journal	February 2005
Quantum Molecular Dynamics in the Post-Petaflops Era Romero, Nichols A.; Nakano, Aiichiro; Riley, Katherine M. Computer, Vol. 48, Issue 11 https://doi.org/10.1109/MC.2015.337	journal	November 2015
Design for U.S. exascale computer takes shape Service, Robert F. Science, Vol. 359, Issue 6376 https://doi.org/10.1126/science.359.6376.617	journal	February 2018

Similar Records

Nonadiabatic quantum molecular dynamics with detailed balance

Journal Article · 2018 · Physical Review B · OSTI ID:1483499

Daligault, Jerome Olivier; Mozyrsky, Dmitry

Ab Initio Nonadiabatic Quantum Molecular Dynamics

Journal Article · 2018 · Chemical Reviews · OSTI ID:1471080

Curchod, Basile F. E.; Martínez, Todd J.

PySpawn: Software for Nonadiabatic Quantum Molecular Dynamics

Journal Article · 2020 · Journal of Chemical Theory and Computation · OSTI ID:1773733

Fedorov, Dmitry A.; Seritan, Stefan; Fales, B. Scott; +2 more

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

Citation Formats

References (34)

Similar Records

Related Subjects