Ors Legeza of the Wigner centre and Andor Menczer, a PhD student at ELTE, published their work in the Journal of Chemical Theory and Computation.

The research conducted in cooperation with Nvidia, Sandbox AQ, the Technical University of Munich and the Pacific Northwest National Laboratory has proven that graphics processing units (GPU), originally designed to develop artificial intelligence, are swift and accurate enough to undertake calculations in quantum chemistry, the statement said.

The team has successfully analysed two extremely complex molecular systems, the statement said.

Creating exact models of FeMoco, which has a key role in binding nitrogen in the atmosphere, and the cytochrome P450 liver enzyme have so far presented some of the greatest challenges to chemical computation, it said.

Using Ndivia's highly effective Blackwell architecture, the researchers used DMRG (Density Matrix Renormalization Group), a method fine-tuned by Legeza, which enabled them to analyse systems with multiple interacting electrons, prevalent in procedures such as catalysis and the operation of semi-conductors.

The results have shown that hardware designed for AI tasks can handle the most difficult problems of quantum chemistry with great accuracy, paving the way to developing new catalysts, semi-coductors and pharmaceuticals, the statement said.

The research was funded by the National Research, Development and Innovation Centre, the Hans Fischer Senior Fellowship Programme of the Technical University of Munich and the Hungarian energy ministry's SPEC initiative.

More:
wigner.hu/en/new-results-research-ferroelectric-liquid-crystals

Photo: Electrically driven ferroelectric droplet: a ferroelectric nematic microrobot

Source: MTI – Hungary’s national news agency since 1881. While MTI articles are usually factual, some may contain political bias, and readers should be aware that such content does not reflect the position of XpatLoop, which is neutral and independent.

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