Computational Methods

Computational methods have become an indispensable toolkit nowadays in all scientific fields. LSP utilizes state-of-the art computational modeling to investigate the structure and reactivity of molecular and heterogenous catalysts. Applications include: DFT modeling of Ziegler-Natta and molecular catalysts, DFT investigations of catalyst activators (including Methylaluminoxane), predictive QSAR modeling for catalyst optimizations, and Molecular Dynamics (see Main Lines of Research for more details).

The High-Performance Computing infrastructure, available at LSP (jointly owned and operated with HTExplore), includes:

• 1 Server equipped with 8 x HGST 4TB HDD SAS III with RAID 5; 2 x Intel Xeon 8-Core E5-2620v4, 1Ghz; 4 x DDR4 8 GB module; 1 x Intel 82599ES 10 Gigabit Ethernet Controller.
• 16 Computational Nodes equipped with 1 x HGST 2TB SATA III; 2 x Intel Xeon Gold 6130 16-Core Processor (512 CPU’s), 2.1Ghz; 6 x DDR4 16 GB module (96 GB RAM).

• 16 Computational Nodes equipped with 1x DELL PERC H700 299 GB HDD SCSI; 2 x Intel Xeon X5670 6-Core Processor (128 CPU’s), 93GHz; 6 x DDR3 8 GB module (48 GB RAM).
• 12 Computational Nodes to be acquired soon

The QM Software available at LSP are:

Gaussian09, Gaussian16, TURBOMOLE 6.6, Crystal09, VASP 5.4.4, NWChem 6.6, ORCA 4.0.1 , CP2K 5.1

Hardware & Software – Computational Methods