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Bartok-Partay, Livia, Csányi, Gábor and Bernstein, Noam (2021) Nested sampling for materials. The European Physical Journal B, 94 . 159. doi:10.1140/epjb/s10051-021-00172-1 ISSN 1434-6028.
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Official URL: https://doi.org/10.1140/epjb/s10051-021-00172-1
Abstract
We review the materials science applications of the nested sampling (NS) method, which was originally conceived for calculating the evidence in Bayesian inference. We describe how NS can be adapted to sample the potential energy surface (PES) of atomistic systems, providing a straight- forward approximation for the partition function and allowing the evaluation of thermodynamic variables at arbitrary temperatures. After an overview of the basic method, we describe a number of extensions, including using variable cells for constant pressure sampling, the semi-grand canonical approach for multicomponent systems, parallelizing the algorithm, and visualising the results. We cover the range of materials applications of NS from the past decade, from exploring the PES of Lennard-Jones clusters to that of multicomponent condensed phase systems. We highlight examples how the information gained via NS promote the understanding of materials properties through a novel way of visualising the PES, identifying thermodynamically relevant basins, and calculating the entire pressure-temperature(-composition) phase diagram.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QD Chemistry | ||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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Library of Congress Subject Headings (LCSH): | Potential energy surfaces, Physics -- Data processing, Bayesian statistical decision theory | ||||||
Journal or Publication Title: | The European Physical Journal B | ||||||
Publisher: | Springer | ||||||
ISSN: | 1434-6028 | ||||||
Official Date: | 3 August 2021 | ||||||
Dates: |
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Volume: | 94 | ||||||
Article Number: | 159 | ||||||
DOI: | 10.1140/epjb/s10051-021-00172-1 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Re-use Statement: | This is a post-peer-review, pre-copyedit version of an article published in [insert journal title]. The final authenticated version is available online at: http://dx.doi.org/[insert DOI]”. | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Date of first compliant deposit: | 23 July 2021 | ||||||
Date of first compliant Open Access: | 27 August 2021 | ||||||
RIOXX Funder/Project Grant: |
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