Institute for Advanced Simulation (IAS)
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Institute for Advanced Simulation (IAS)
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: