A highly-efficient technique for evaluating bond-orientational order parameters
A highly-efficient technique for evaluating bond-orientational order parameters
We propose a novel, highly-efficient approach for the evaluation of bond-orientational order parameters (BOPs). Our approach exploits the properties of spherical harmonics and Wigner 3jj-symbols to reduce the number of terms in the expressions for BOPs, and employs simultaneous interpolation of normalised associated Legendre polynomials and trigonometric functions to dramatically reduce the total number of arithmetic operations. Using realistic test cases, we show how the above, combined with a CPU-cache-friendly data structure, leads to a 10 to 50-fold performance increase over approaches currently in use, depending on the size of the interpolation grids and the machine used. As the proposed approach is an approximation, we demonstrate that the errors it introduces are well-behaved, controllable and essentially negligible for practical grid sizes. We benchmark our approach against other structure identification methods (centro-symmetry parameter (CSP), common neighbour analysis (CNA), common neighbourhood parameter (CNP) and Voronoi analysis), generally regarded as much faster than BOPs, and demonstrate that our formulation is able to outperform them for all studied systems.
1-11
Winczewski, Szymon
4c989463-5a91-42fa-99d8-e2aa2faddd46
Dziedzic, Jacek
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Rybicki, Jarosław
07e37045-a3a7-4b76-b2b7-61118a3b92e2
28 September 2015
Winczewski, Szymon
4c989463-5a91-42fa-99d8-e2aa2faddd46
Dziedzic, Jacek
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Rybicki, Jarosław
07e37045-a3a7-4b76-b2b7-61118a3b92e2
Winczewski, Szymon, Dziedzic, Jacek and Rybicki, Jarosław
(2015)
A highly-efficient technique for evaluating bond-orientational order parameters.
Computer Physics Communications, .
(doi:10.1016/j.cpc.2015.09.009).
Abstract
We propose a novel, highly-efficient approach for the evaluation of bond-orientational order parameters (BOPs). Our approach exploits the properties of spherical harmonics and Wigner 3jj-symbols to reduce the number of terms in the expressions for BOPs, and employs simultaneous interpolation of normalised associated Legendre polynomials and trigonometric functions to dramatically reduce the total number of arithmetic operations. Using realistic test cases, we show how the above, combined with a CPU-cache-friendly data structure, leads to a 10 to 50-fold performance increase over approaches currently in use, depending on the size of the interpolation grids and the machine used. As the proposed approach is an approximation, we demonstrate that the errors it introduces are well-behaved, controllable and essentially negligible for practical grid sizes. We benchmark our approach against other structure identification methods (centro-symmetry parameter (CSP), common neighbour analysis (CNA), common neighbourhood parameter (CNP) and Voronoi analysis), generally regarded as much faster than BOPs, and demonstrate that our formulation is able to outperform them for all studied systems.
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- Accepted Manuscript
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Accepted/In Press date: 12 September 2015
Published date: 28 September 2015
Organisations:
Chemistry
Identifiers
Local EPrints ID: 383291
URI: http://eprints.soton.ac.uk/id/eprint/383291
ISSN: 0010-4655
PURE UUID: 0a0d69da-8d67-413c-8d30-5e6614e9a748
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Date deposited: 23 Oct 2015 16:15
Last modified: 15 Mar 2024 03:35
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Author:
Szymon Winczewski
Author:
Jarosław Rybicki
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