Computer Cluster

The Romelt group focuses on both, the development of novel quantum chemical methods that are especially designed to describe molecules with a complicated electronic structure and on the application of existing methods to tackle interesting chemical problems. Both branches of our research are centered around modern multireference (MR) methods that enable the treatment of many strongly correlated electrons. With the help of such MR methods it is possible to correctly describe the aforementioned classes of molecules that are difficult if not impossible to access using conventional electronic structure methods. In many cases our MR calculations are complemented by calculations that employ more established electronic structure methods, e.g. coupled cluster (CC) theory or density functional theory (DFT). Owing to multiple factors, MR calculations of aforementioned kind 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. For these reasons our applications are not suitable for being conducted at
high performance computing centres. Instead, our ambitious research goals can only be achieved with a dedicated computing cluster featuring customized technical specifications that is the subject of this proposal.