SimLab "ab initio Methods in Chemistry and Physics"
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 test 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) Assisting with best programming practices
provide 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) Supporting 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.
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.
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.