The Simulation and Data Laboratory (SDL) Complex Particle 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

  • Molecular Dynamics, Monte Carlo and dynamical stochastical methods
  • Adaptive Interaction Potentials
  • Multiscale approaches, integrating different abstraction levels
  • Libraries for long range interactions
  • Algorithms for load-balancing methods on large-scale parallel architectures
  • Parallel Monte Carlo for segregation in solids
  • Performance portability of parallel applications
  • Parallel multi-reference electron correlation methods for electronic ground and excited states; development of reduced scaling variants (density fitting and local correlation methods)
  • Relativistic Quantum Chemistry: parallel spin-orbit multi-reference configuration interaction treating relativistic effects and electron correlation on the same footing; specialized workflows for compact CSF (configuration state function) expansions applicable to the open-shell ground states of transition metal compounds
  • Evaluation and assessment of current machine learning trends in Quantum Chemistry with respect to state-of-the-art native electron structure and force field techniques

Team

Support Activities

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

  • Support for performance analysis
  • Development and research of numerical algorithms, e.g. for electrostatics
  • Support for software porting to JSC architectures, e.g. JURECA-DC / JUWELS
  • Parallel data analysis tools (e.g. correlation functions, time series analysis, etc.)
  • Consultancy for VASP and LAMMPS
  • Support for a variety of widely applicable Quantum Chemistry packages including Turbomole, CP2K, CPMD, XTB-related methods, molpro
  • Apptainer-based workflow development in order to simplify access to electronic structure methods for scientists of related research fields

Outreach and Community

  • support of the Juelich CECAM node and organization of workshops and tutorials
  • networking within EUSMI and RIANA consortia
  • regular participation in the JSC guest student programme (see list below)

Currently Maintained Codes

Overview about Maintained Codes

Projects

Joint Lab Virtual Materials Design

Teaching

Besides research and support activities, members of the Simulation Laboratory Complex Particle Systems are involved in teaching activities. There are regular courses at Ruhr-University Bochum and, occasionally, courses at University of Applied Sciences in Aachen/Jülich.

  • Programming Concepts in Materials Sciences
    Master course Materials Science and Simulation, ICAMS, Ruhr-University Bochum
    Lecturer: Prof. Dr. Godehard Sutmann
  • Introduction to Scientific and Parallel Computing
    Master course Materials Science and Simulation, ICAMS, Ruhr-University Bochum
    Lecturer: Prof. Dr. Godehard Sutmann
  • Programmierung und numerische Methoden
    Bachelor Course Materials Science, Ruhr-University Bochum
    Lecturer: Prof. Dr. Godehard Sutmann
  • Methoden der Computersimulation I: Molecular Dynamics
    Master course Applied Mathematics and Computer Science, Aachen University of Applied Sciences
    Lecturer: Prof. Dr. Godehard Sutmann, Rene Halver
  • Methoden der Computersimulation II: Monte Carlo
    Master course Applied Mathematics and Computer Science, Aachen University of Applied Sciences
    Lecturer: Prof. Dr. Godehard Sutmann, Rene Halver
  • Parallele Algorithmen
    Master course Applied Mathematics and Computer Science, Aachen University of Applied Sciences
    Lecturers: Prof. Dr. Godehard Sutmann, Rene Halver

Publications

Last Modified: 20.12.2024