Automated free-energy calculation from atomistic simulations
Sarath Menon, Yury Lysogorskiy, Jutta Rogal, Ralf Drautz
Abstract
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 nonequilibrium 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.
Topics & Concepts
Helmholtz free energyGibbs free energyScalingThermodynamicsThermodynamic integrationMaterials scienceStatistical physicsRange (aeronautics)Energy (signal processing)Thermodynamic free energyMolecular dynamicsComputational chemistryPhysicsChemistryMathematicsQuantum mechanicsComposite materialGeometryMachine Learning in Materials Sciencenanoparticles nucleation surface interactionsHigh-pressure geophysics and materials