Equation of state of fluid methane from first principles with machine learning potentials

Max Veit
Max Veit
Sandeep Kumar Jain
Sandeep Kumar Jain
Satyanarayana Bonakala
Satyanarayana Bonakala
Indranil Rudra
Indranil Rudra

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, pp. 2574-2586, 2019.

Cited by: 11|Views8
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Abstract:

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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