Automated free energy calculation from atomistic simulations

19 Jul 2021  ·  Sarath Menon, Yury Lysogorskiy, Jutta Rogal, Ralf Drautz ·

We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating the free energy of solid and liquid phases at a given temperature and reversible scaling for computing free energies over a wide range of temperatures, including the direct integration of $P$-$T$ coexistence lines... By changing the chemistry and the interatomic potential, alchemical and upscaling free energy calculations are possible. Several examples illustrate the accuracy and efficiency of our implementation. read more

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Materials Science Statistical Mechanics