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 Software Repository

16,611-atom QMD simulation on 786,432 IBM Blue Gene/Q cores to study on-demand hydrogen production from water using LiAl particles.

6,400-atom DCR-NAQMD simulation to study photoexcitated electron-hole pairs in organic solar cells.

References