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Can we exploit the HPC possibilities in basic research effectively?

Dňa 12. októbra 2021 sa na Výpočtovom stredisku Slovenskej akadémie vied uskutočnila druhá prednáška zo série „Superpočítanie vo vede“.
Pavel Neogrády z Katedry fyzikálnej a teoretickej chémie Prírodovedeckej fakulty UK nám priblížil veľmi presné výpočtové metódy teoretickej chémie na popis chemických systémov a ich komplexnosť a numerickú náročnosť. Mnohí používatelia HPC na Slovensku pracujú vo svojom výskume práve s aplikáciami, ktoré využívajú tieto algoritmy. Ako vývojár niektorých metód používaných v chemickom modelovaní sa podelil aj o skúsenosti s efektívnou paralelizáciou softvéru a opísal hlavné prekážky v implementácii.

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.

Lecture series is a joint activity of the Computer museum COO SAS and National Competence Center for HPC. NCC, as the primary contact point for HPC in Slovakia, covers, among other things, educational and dissemination activities in this area.

You can watch the recording of the event on Facebook and YouTube and you can already register for our next lectures. Schedule and registration:

More information about the series

Registration

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