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RXMD
QXMD
GEARS
Thermal conductivity plugins for LAMMPS
Machine Learning for defect analysis
Quantum Computing
Computational & Experimental Data
RXMD:
RXMD is a linear scalable parallel software for reactive molecular dynamics (RMD) based on the first principles-informed reactive force-fields (ReaxFF). RMD follows the time evolution of atomic trajectories, where ReaxFF describes chemical bond breakage and formation based on a reactive bond-order concept and charge transfer based on a charge-equilibration approach.
QXMD:
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.
QXMD documentation can be found here