Project Details
Projekt
Computer Cluster
Term
Funded in 2023
Project identifier
Deutsche Forschungsgemeinschaft (DFG) - Project number 528401640
The department of theoretical chemistry at the institute for chemistry of the Humboldt Universität zu Berlin aims to understand and predict the physical and chemical properties of complex molecular systems by means of electronic structure calculations. For this purpose, novel quantum chemical methods based on the multireference (MR) Ansatz are developed and applied together with other, more established methods like density functional theory and coupled cluster theory (CC). Aforementioned MR methods allow for a physically sound treatment of systems with many strongly correlated electrons such as transition metal compounds with multiple open shells which are a primary target with high relevance in many branches of chemical research. Owing to multiple factors, MR and CC calculations require computational setups with large memories and disk space. Although the corresponding programs benefit from being run in parallel on up to about 100 cores, they are not suitable for massive parallelization. Furthermore, single calculations may run over days and weeks. Therefore, the envisaged studies using these methods are not suitable for being conducted at high performance computing centers. Instead, the ambitious research goals can only be achieved with a dedicated computer cluster featuring customized technical specifications that is the subject of this proposal. The personnel, competence and technical infrastructure to operate and maintain the cluster are already available on site. Finally, it should be noted that the requested computer cluster will be used by the theoretical chemistry department within research networks, e.g. the UniSysCat cluster of excellence.
DFG Programme
Major Research Instrumentation
Major Instrumentation
Computer Cluster
Instrumentation Group
7030 Dedizierte, dezentrale Rechenanlagen, Prozeßrechner
Applicant Institution
Humboldt-Universität zu Berlin
