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Institute for Advanced Simulation (IAS)

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Simulation Laboratory Molecular Systems

The research fields covered by the SimLab Molecular Systems include techniques covering a wide range of time and length scales: ab initio calculations using electron correlation methods (Turbomole, CPMD), density functional theory, force-field-based molecular dynamics (DL_POLY, LAMMPS, VASP) and mesoscopic fluid simulations (MP2C). It is also planned to develop new global models combining multiscale techniques from both molecular physics and quantum chemistry.


Specific activities within the SimLab include:

  • Research and Development
  • Development of highly scalable soft matter code MP2C
  • Molecular Dynamics, Monte Carlo and stochastic dynamical methods
  • Multiscale approaches, integrating different abstraction levels
  • Libraries for generic components, e.g. integrators, long range interactions
  • Mathematical methods, e.g. multigrid, finite elements, wavelets
  • Parallel algorithms for specific methods
  • Parallel data analysis tools (e.g. correlation functions, time series analysis, etc.)
  • Support in scientific computing