Constant-pressure nested sampling with atomistic dynamics

Robert J. N. Baldock, Noam Bernstein, K. Michael Salerno, Lívia B. Pártay, and Gábor Csányi
Phys. Rev. E 96, 043311 – Published 30 October 2017
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Abstract

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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  • Received 18 April 2017
  • Revised 7 September 2017
  • Corrected 28 November 2017

DOI:https://doi.org/10.1103/PhysRevE.96.043311

©2017 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied PhysicsStatistical Physics & Thermodynamics

Corrections

28 November 2017

Erratum

Publisher's Note: Constant-pressure nested sampling with atomistic dynamics [Phys. Rev. E 96, 043311 (2017)]

Robert J. N. Baldock, Noam Bernstein, K. Michael Salerno, Lívia B. Pártay, and Gábor Csányi
Phys. Rev. E 96, 069901 (2017)

Authors & Affiliations

Robert J. N. Baldock1,*, Noam Bernstein2, K. Michael Salerno3, Lívia B. Pártay4, and Gábor Csányi5

  • 1Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • 2Center for Materials Physics and Technology, Naval Research Laboratory, Washington, DC 20375, USA
  • 3National Research Council Associateship Program, resident at the US Naval Research Laboratory, Washington, DC 20375, USA
  • 4Department of Chemistry, University of Reading, Reading, United Kingdom
  • 5Engineering Laboratory, University of Cambridge, Cambridge, United Kingdom

  • *rjnbaldock@gmail.com

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Issue

Vol. 96, Iss. 4 — October 2017

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