Case Study: adsorption energies in zeolites.

An accurate hybrid approach combining first-principles techniques and machine learning.

Abstract

A team of researchers led by Professor Dario Rocca at the Universite de Lorraine computed adsorption enthalpies in zeolites with high accuracy. Calculations were based on the random phase approximation (RPA), an accurate but highly expensive quantum mechanical approach. The studies were made feasible by coupling molecular dynamics simulations with machine learning. High-memory nodes were instrumental to models zeolites with over 500 valence electrons per cell. At the peak, over 400 zeolite configurations were studied simultaneously employing over 12,800 cores.

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