Papers › Constant-pressure nested sampling with atomistic dynamics
Constant-pressure nested sampling with atomistic dynamics
Robert J. N. Baldock, Noam Bernstein, K. Michael Salerno, Lívia B. Pártay, Gábor Csányi
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The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are inefficient for condensed systems with general interactions where single-particle moves cannot be evaluated faster than the energy of the whole system. Here we enhance the method by using all-particle moves: either Galilean Monte Carlo or a total enthalpy Hamiltonian Monte Carlo algorithm, introduced in this paper. We show that these algorithms enable the determination of phase transition temperatures with equivalent accuracy to the previous method at 1/N of the cost for an N-particle system with general interactions, or at equal cost when single particle moves can be done in 1/N of the cost of a full N-particle energy evaluation.
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