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.

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