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Simulation and Data Laboratory Molecular Systems

The Simulation and Data Laboratory (SDL) Molecular Systems focusses on the development of methods and algorithms for the simulation of complex systems with different time and length scales on parallel computers. Examples for supported types of methods and algorithms are classical and ab-initio Molecular Dynamics (MD) as well as modern electronic structure methods such as Denstity Functional Theory (DFT) and wave-function based electron correlation methods. Furthermore the SDL works on the development of numerical libraries for the computation of long-range interactions in particle systems, e.g. Coulombic interactions, and load-balancing methods for complex applications on massively parallel architectures.

Current Research Topics

Current research activities within the SDL include:

  • Molecular Dynamics, Monte Carlo and dynamical stochastical methods
  • Multiscale approaches, integrating different abstraction levels
  • Libraries for generic components, e.g. integrators, long range interactions
  • Algorithms for load-balancing methods on large-scale parallel architectures
  • Performance portability of parallel applications
  • Parallel multi-reference electron-correlation methods for general and excited electronic states also applicable to extended molecules
  • Relativistic Quantum Chemestry: parallel Spin-Orbit multi-reference configuration interaction singles and doubles (SO-MRCISD) treating relativistic effects and electron correlation on the same footing

Support Activities

Areas in which the SDL can provide support to interested collaboration partners from the communities include:

  • Support for performance analysis
  • Development and research of numerical algorithms, e.g. for
    • Load-balancing strategies
    • Simulation methods
  • Support with porting efforts to JSC architectures, e.g. JURECA-DC / JUWELS
  • Parallel data analysis tools (e.g. correlation functions, time series analysis, etc.)
  • Support for the Quantum Chemestry packages TURBOMOLE, CP2K, CPMD and QuantumEspresso
  • Consultancy for VASP

Outreach and Community

  • support of the Juelich CECAM node and organization of workshops and tutorials
  • regular participation in the JSC guest student programme