Learning from the Density to Correct Total Energy and Forces in First Principle Simulations

17 Dec 2018Sebastian DickMarivi Fernandez-Serra

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is to use a standard density functional theory (DFT) simulation as a pre-processor for the atomic and molecular information, obtaining a good quality electronic density... (read more)

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