First Principles Neural Network Potentials for Reactive Simulations of Large Molecular and Condensed Systems.

Abstract

Modern simulation techniques have reached a level of maturity which allows a wide range of problems in chemistry and materials science to be addressed. Unfortunately, the application of first principles methods with predictive power is still limited to rather small systems, and despite the rapid evolution of computer hardware no fundamental change in this… (More)
DOI: 10.1002/anie.201703114

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