The Simulation Laboratory “ab initio Methods for Chemistry and Physics” (SLai) will provide expertise in the field of ab initio simulations for physics, chemistry, nanoscience and materials science with a special focus on high-­performance computing on the Jülich and Aachen supercomputer facilities.

SLai will act as a high-­level support structure in dedicated projects and promote research projects dealing with fundamental aspects of algorithm development, optimization and performance improvement.



1) Research on scalable ab initio methods

  • performing research on algorithmic variants and testing their applicability
  • developing a framework for the handling and re-­use of large data sets for code optimization, regression testing and statistics analysis
  • expanding mathematical modeling of existing ab initio methods towards new computational frameworks

2) Assistance with best programming practices

  • providing assistance for porting and optimizing codes on large parallel architectures
  • giving support for new parallel programming modeling as well as asynchronous programming and load balancing techniques

3) Support for ab initio based simulations

  • mediating between the ab initio users community and computing experts at the JSC
  • assisting users in utilizing existing electronic structure codes
  • participating in the organization of educational activities


Please click here for a detailed list of current and future activities in the SimLab.




Research projects typically require long-­term efforts (multi-year and multi-resources at the Ph.D. or Post-­Doc level) and are driven by the scientific interests of the members of the Simulation Laboratory and its collaboration partners.


Support tasks are designed to entail short- to medium-­term efforts (3-12 months) and are driven by direct community requests within the established framework of support calls.


First SimLab ab initio Inaugurational Workshop 
November 8, 2013, Rotunda Hall, Jülich Supercomputing Centre, Forschungszentrum Jülich.

45th IFF Spring School, March 10 - 21, 2014
Computing Solids: Models, Ab-initio Methods and Supercomputing

SIAM Conference on Computational Science and EngineeringMarch 14 - 18, 2015, Salt Lake City, Utah, USA



Dr. Edoardo Di Napoli


Forschungszentrum Jülich


Dr. Sachin Nanavati

RWTH Aachen University

Jan Winkelmann, M.Sc.

PhD student, AICES
RWTH Aachen University



Steering Board

Prof. Stefan Blügel (Institute IAS-I: Quantum Theory of Materials, FZ Jülich)

Prof. Richard Dronskowski (Chair of Solid-State and Quantum Chemistry, RWTH Aachen University)


As part of a cooperation project between RWTH Aachen University and Forschungszentrum Jülich (JARA), a new database was created, that provides comprehensive overview of the main research areas in energy of the two institutions.


Human Brain Project
JARA Involved in European Megaproject on Human Brain Simulation
JARA FIT Annual Report
You can download the new JARA-FIT Annual Report 2012 from here. Our last year's scientific progress and our achievements are documented there.