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Constant-pressure nested sampling with atomistic dynamics

Baldock, R. J. N., Bernstein, N., Salerno, K. M., Partay, L. B. and Csanyi, G. (2017) Constant-pressure nested sampling with atomistic dynamics. Physical Review E, 96 (4). 043311. ISSN 1539-3755

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To link to this item DOI: 10.1103/PhysRevE.96.043311

Abstract/Summary

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. We demonstrate this speedup 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.

Item Type:Article
Refereed:Yes
Divisions:Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:73642
Publisher:American Physical Society

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