Can we exploit the HPC possibilities in basic research effectively
On October 12, 2021 the second lecture of our „Supercomputing in science“ series took place on the premises of the Computational centre of the Slovak Academy of Sciences.
Pavel Neogrády from the Department of physical and theoretical chemistry of the Faculty of Natural Sciences, CU talked about highly accurate computational methods in the field of theoretical chemistry and about their complexity and numerical intricacies. There are a lot of HPC users in Slovakia that work with this type of applications and algorithms in their research. As one of the developers of chemical modelling methods Pavel also elaborated on his experience with effective software parallelization and described the main issues in the implementation.
Although the computational cost of these methods is prohibitive for modelling larger systems, they are used for calibrating of other methods capable of describing and predicting properties of complex molecules, such as new drugs or materials.
Edited by Halyna Hyryavets, CSČ SAV
Foto: Michal Kadúc, CSČ SAV