Accessibility navigation

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

Text - Accepted Version
· Please see our End User Agreement before downloading.


It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing.

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


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
Divisions:Life Sciences > School of Chemistry, Food and Pharmacy > Department of Chemistry
ID Code:73642
Publisher:American Physical Society


Downloads per month over past year

University Staff: Request a correction | Centaur Editors: Update this record

Page navigation