Equation of state of fluid methane from first principles with machine learning potentials
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, pp. 2574-2586, 2019.
The predictive simulation of molecular liquids requires potential energy surface (PES) models that are not only accurate but also computationally efficient enough to handle the large systems and long time scales required for reliable prediction of macroscopic properties. We present a new approach to the systematic approximation of the fir...More
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