Quantum Molecular Dynamics: Atoms and Molecules in Motion

Our research is aimed at the understanding of the dynamics of complex molecular systems. To this end, we are developing theoretical approaches and numerical algorithms for computer simulations. We are interested in various levels of theory from classical molecular dynamics and Monte Carlo approaches for the simulation of large biomolecular systems, to extreme quantum mechanical situations where both dispersion and quantum statistical effects have to be accounted for, such as in the case of quantum clusters and fluids. We are also developing semi-classical approaches for intermediate cases where a classical description fails but where an approximate quantum mechanical treatment is sufficient to capture the relevant phenomenology.

Current Research Topics include:
  • Formal developments of the Feynman Path centroid approach for systems obeying Bose-Einstein statistics
  • Path Integral simulations of quantum fluids
  • Simulations of doped helium nano-droplets
  • Exact Quantum Dynamics of weakly bound clusters
  • Molecular Dynamics simulation of Protein-ligand systems in solution and in the gas phase
  • Dynamics of hydrogen bonded complexes and proton transfer
  • Development of semi-classical quantum dynamics approaches