High-performance compute cluster

• Term: Funded in 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 525263282

Low-dimensional quantum systems exhibit a plethora of intriguing responses to symmetry-violating fundamental interactions, they display intricate dynamics triggered by light-matter interactions, and they provide the key building blocks for the formation and design of novel materials with customised properties. More than half a dozen research groups at Philipps-Universität Marburg, from theoretical chemistry and physics as well as from related disciplines, develop and apply a wealth of computational approaches, ranging from cost-efficient machine-learning methods to highly advanced ab-initio ansatzes to predict, analyse and tailor the multifaceted features of these challenging systems. The common fundamental problem is coping with the high complexity and the steep scaling of computational effort that these correlated quantum systems pose. In this proposal, the participating research groups intend to pool high-performance computing (HPC) resources in a facility centrally located and administered at Philipps-Universität Marburg that is tailored to the specific resource requirements of algorithms for treating interacting quantum systems and that will provide a versatile platform for small-to-medium-scale applications as well as an important testing, prototyping, and development tool for larger-scale calculations to be carried out at national HPC centers. The HPC cluster MaRCQuant that we propose here will provide the computational resources that are essential for the research outlined above. A central installation will leverage the extensive expertise and experience gained from the recently decommissioned university HPC cluster MaRC2 in order to set up, operate, use, and maintain the new system. MaRCQuant will be configured to the specific hardware requirements - namely, large main memory and large amounts of disk space - that are essential for a detailed and sufficiently accurate description of the structure and dynamics of quantum systems in advanced fields of application in material science, molecular science, electronic structure theory, many particle physics, and ultrafast quantum dynamics. It will provide these resources in the scope of a medium-sized (tier 3) HPC cluster. The participating research activities are integral parts of various larger research projects at Philipps-Universität, in particular, ongoing Collaborative Research Centers as well as several additional collaborative projects. Furthermore, the planned MaRCQuant cluster will provide an important resource for upcoming and planned national and international joint research activities of the scientists at Philipps-Universität in chemistry, physics, and related disciplines.

• DFG Programme: Major Research Instrumentation
• Major Instrumentation: Hochleistungsrechencluster (Teilfinanzierung)
• Instrumentation Group: 7000 Datenverarbeitungsanlagen, zentrale Rechenanlagen
• Applicant Institution: Philipps-Universität Marburg
• Leader: Professor Dr. Robert Berger