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This autumn schools aims to give an overview on (non-)adiabatic mixed excited-state dynamics using the program packages CP2K, Newton-X, Libra and WaveMixings to educate graduate students, postdocs, researchers, and educators working in computational chemistry. Focus of the autumn school is to complement expert-led lectures covering the underlying theory with practical hands-on training on cutting-edge HPC systems. Participants will be given the opportunity to present own research and network with leading scientists during the poster session.

Topics range from fundamental concepts to advanced techniques of (non-)adiabatic mixed quantum-classical molecular dynamics, summarized by the following keywords:

  • (Non-)adiabatic molecular dynamics
  • Excited states
  • Quantum-classical dynamics
  • Trajectory surface hopping, Ehrenfest dynamics
  • Time-dependent density functional theory
  • Bethe-Salpeter equation, GW
  • Machine learning
  • High-performance computing