QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine
- Non-adiabatic Quantum Molecular Dynamics
- Scalable Parallel Quantum Molecular Dynamics
- Multiscale Shock Technique (MSST)
- External Electric Field
A scalable parallel software for quantum molecular dynamics (QMD) with various extensions (X), where X currently supported include adiabatic and non-adiabatic (NA). QMD follows the trajectories of all atoms, while interatomic forces are computed quantum mechanically based on density functional theory (DFT) with a plane-wave basis and pseudopotential formalism. NAQMD describes electronic excitations using the linear-response time-dependent DFT (LR-TDDFT). Transitions between excited electronic states are treated using surface hopping algorithm. Photo-excitation is described as a non-adiabatic process that involves electronic transitions and coupled nuclear motion.
Software Download Link
ALCF Mira, mpiwrapper-xl
ALCF Theta, Cray Programming Environment
CentOS 7.3, ifort 16.0, OpenMP 1.8
Documentation download links
Please refer to the following page for QXMD manual
Frequently Asked Questions
Q: Executable didn't run on my machine, can you please help?
A: Executable depends on machine environment and may not run. Please download source code from QXMD Github repository and build it on your environment.
Please refer to Installation section in the QXMD online manual.
For frequently asked questions, please click here
How to cite QXMD
Please cite the following article for QXMD
- QXMD: An open-source program for nonadiabatic quantum molecular dynamics
F. Shimojo, S. Fukushima, H. Kumazoe, M. Misawa, S. Ohmura, P. Rajak, K. Shimamura, L. Bassman, S. Tiwari, R. K. Kalia, A. Nakano, and P. Vashishta
SoftwareX 10, 100307: 1-5 (2019)
- Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering
I. Tung, A. Krishnamoorthy, S. Sadasivam, H. Zhou, Q. Zhang, K. L. Seyler, G. Clark, E. M. Mannebach, C. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S. Song, S. Nelson, H. Kumazoe, F. Shimojo, R. K. Kalia, P. Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg, and H. Wen
Nature Photonics 13, 425-430 (2019)
- Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe2 Monolayer
L. Bassman, A. Krishnamoorthy, H. Kumazoe, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta
Nano Letters 18, 4653-4658 (2018).
- Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism
V. Kochat, A. Apte, J. A. Hachtel, H. Kumazoe, A. Krishnamoorthy, S. Susarla, J. C. Idrobo, F. Shimojo, P. Vashishta, R. K. Kalia, A. Nakano, C. S. Tiwary, P. M. Ajayan
Advanced Materials 29, 1703754 (2017).
- Ultrafast non-radiative dynamics of atomically thin MoSe2
M. Lin, V. Kochat, A. Krishnamoorthy, L. Bassman, C. Weninger, Q. Zheng, X. Zhang, A. Apte, C. S. Tiwary, X. Shen, R. Li, R. K. Kalia, P. Ajayan, A. Nakano, P. Vashishta, F. Shimojo, X. Wang, D. M. Fritz, and U. Bergmann
Nature Communications 8, 1745 (2017).
- Picosecond amorphization of SiO2 stishovite under tension
M. Misawa, E. Ryuo, K. Yoshida, R. K. Kalia, A. Nakano, N. Nishiyama, F. Shimojo, P. Vashishta, and F. Wakai
Science Advances 3, e1602339: 1-7 (2017)
- Hydrogen-on-demand using metallic alloy nanoparticles in water
K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
Nano Letters 14, 4090-4096 (2014)
- Bonding and structure of ceramic-ceramic interfaces
K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
Physical Review Letters 111, 066103: 1-5 (2013)
- Molecular dynamics simulations of rapid hydrogen production from water using aluminum clusters as catalyzers
F. Shimojo, S. Ohmura, R. K. Kalia, A. Nakano, and P. Vashishta
Physical Review Letters 104, 126102: 1-4 (2010)