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.

Purpose

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