Automated free-energy calculation from atomistic simulations
نویسندگان
چکیده
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies their temperature pressure dependence provide corresponding computational tools. employ non-equilibrium thermodynamics evaluating energy solid liquid phases at a given reversible scaling computing over wide range temperatures, including direct integration $P$-$T$ coexistence lines. By changing chemistry interatomic potential, alchemical upscaling calculations are possible. Several examples illustrate accuracy efficiency our implementation.
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ژورنال
عنوان ژورنال: Physical Review Materials
سال: 2021
ISSN: ['2476-0455', '2475-9953']
DOI: https://doi.org/10.1103/physrevmaterials.5.103801