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DOE OSTI · 1020391

Evolutionary optimization of interatomic potentials using genetic programming.

Jayaraman, Saivenkataraman
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Abstract

After more than 50 years of molecular simulations, accurate empirical models are still the bottleneck in the wide adoption of simulation techniques. Addressing this issue with a fresh paradigm is the need of the day. In this study, we outline a new genetic-programming based method to develop empirical models for a system purely from its energy and/or forces. While the approach was initially developed for the development of classical force-fields from ab-initio calculations, we also discuss its application to the molecular coarse-graining of methanol. Two models, one representing methanol by a single site and the other via two sites will be developed using this method. They will be validated against existing coarse-grained potentials for methanol by comparing thermophysical properties.

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10 SYNTHETIC FUELSGENETICSMETHANOLOPTIMIZATIONPROGRAMMINGSIMULATIONSTATISTICAL MECHANICSTHERMODYNAMICS

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Jayaraman, Saivenkataraman. 2010-06-01. Evolutionary optimization of interatomic potentials using genetic programming.. https://www.osti.gov/biblio/1020391

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