Institute of Physical Chemistry (Group of Prof. Dr. Jürg Hutter)
Research

• Car-Parrinello Molecular Dynamics
  Dynamical computer simulations of complex chemical systems are performed using accurate descriptions of the electronic structure.
  a) Method Development
  New developments focus on the description of electronically excited states using density functional theory.
  b) Applications
  Chemical and physical properties of complex molecular systems, molecules in solution and molecular crystals are calculated. Special topics include hydrogen bonded systems and proton transfer in ground and excited states.
  
  
• Methods for Large Scale Density Functional Calculations
  Theoretical approaches are developed and tested for the application of density functional theory to large molecules and condensed phase systems. New algorithms for high performance computer applications are designed and implemented in computer codes.