Scalable Simulation Engines

  • QXMD: Adiabatic and nonadiabatic quantum molecular dynamics (QMD) simulation engine based on density functional theory (DFT) and time-dependent density functional theory (TDDFT).
  • RXMD: Scalable parallel reactive molecular dynamics (RMD) simulation engine based on the reactive force-field (ReaxFF) approach.

Published on June 2nd, 2017

Last updated on January 27th, 2020