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Constant-pressure nested sampling with atomistic dynamics

Accepted version
Peer-reviewed

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Type

Article

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Authors

Baldock, RJN 
Bernstein, N 
Salerno, KM 
Pártay, LB 
Csányi, G 

Abstract

© 2017 American Physical Society. 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 the 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. We demonstrate this speed-up for the freezing and condensation transitions of the Lennard-Jones system and show the utility of the algorithms by calculating the order-disorder phase transition of a binary Lennard-Jones model alloy, the eutectic of copper-gold, the density anomaly of water, and the condensation and solidification of bead-spring polymers. The nested sampling method with all three algorithms is implemented in the pymatnest software.

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Keywords

cond-mat.stat-mech, cond-mat.stat-mech

Journal Title

Physical Review E

Conference Name

Journal ISSN

2470-0045
2470-0053

Volume Title

96

Publisher

American Physical Society (APS)
Sponsorship
Engineering and Physical Sciences Research Council (EP/J010847/1)
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/J017639/1)
Engineering and Physical Sciences Research Council (EP/L014742/1)
Engineering and Physical Sciences Research Council (EP/P022596/1)