The University of Southampton
University of Southampton Institutional Repository

A highly-efficient technique for evaluating bond-orientational order parameters

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.
0010-4655
1-11
Winczewski, Szymon
4c989463-5a91-42fa-99d8-e2aa2faddd46
Dziedzic, Jacek
8e2fdb55-dade-4ae4-bf1f-a148a89e4383
Rybicki, Jarosław
07e37045-a3a7-4b76-b2b7-61118a3b92e2
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, 1-11. (doi:10.1016/j.cpc.2015.09.009).

Record type: Article

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.

Text
__userfiles.soton.ac.uk_Library_SLAs_Work_for_ALL's_Work_for_ePrints_Accepted Manuscripts_Winczewski_A_Highly-efficient.pdf - Accepted Manuscript
Download (616kB)

More information

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
ORCID for Jacek Dziedzic: ORCID iD orcid.org/0000-0003-4786-372X

Catalogue record

Date deposited: 23 Oct 2015 16:15
Last modified: 26 Nov 2019 01:41

Export record

Altmetrics

Contributors

Author: Szymon Winczewski
Author: Jacek Dziedzic ORCID iD
Author: Jarosław Rybicki

University divisions

Download statistics

Downloads from ePrints over the past year. Other digital versions may also be available to download e.g. from the publisher's website.

View more statistics

Atom RSS 1.0 RSS 2.0

Contact ePrints Soton: eprints@soton.ac.uk

ePrints Soton supports OAI 2.0 with a base URL of http://eprints.soton.ac.uk/cgi/oai2

This repository has been built using EPrints software, developed at the University of Southampton, but available to everyone to use.

We use cookies to ensure that we give you the best experience on our website. If you continue without changing your settings, we will assume that you are happy to receive cookies on the University of Southampton website.

×