DOI: 10.1063/1.2977970. Accurate determination of crystal structures based on averaged local bond order parameters

Accurate determination of crystal structures based on averaged local bond order parameters

10.1063/1.2977970

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex bond order vectors are averaged over the first neighbor shell of a given particle and the particle itself. As demonstrated using soft particle systems, this averaging procedure considerably improves the accuracy with which different crystal structures can be distinguished.

Bibliography

Lechner, W., & Dellago, C. (2008). Accurate determination of crystal structures based on averaged local bond order parameters. The Journal of Chemical Physics, 129(11).

Authors 2

Wolfgang Lechner (first)
Christoph Dellago (additional)

References 14 Referenced 805

10.1007/b99429 / Adv. Polym. Sci. (2005)
10.1103/PhysRevB.28.784 / Phys. Rev. B (1983)
10.1103/PhysRevLett.94.235703 / Phys. Rev. Lett. (2005)
10.1103/PhysRevB.76.085416 / Phys. Rev. B (2007)
10.1103/PhysRevA.45.1122 / Phys. Rev. A (1992)
10.1063/1.471721 / J. Chem. Phys. (1996)
10.1039/a809346f / Phys. Chem. Chem. Phys. (1999)
10.1103/PhysRevE.66.061401 / Phys. Rev. E (2002)
10.1103/PhysRevB.77.054201 / Phys. Rev. B (2008)
{'volume-title': 'Quantum Mechanics', 'year': '1965', 'key': '2023063020351862000_c10'} / Quantum Mechanics (1965)
10.1063/1.432891 / J. Chem. Phys. (1976)
10.1103/PhysRevE.71.050102 / Phys. Rev. E (2005)
10.1063/1.2064639 / J. Chem. Phys. (2005)
10.1080/00268979300100411 / Mol. Phys. (1993)

Dates

Type	When
Created	16 years, 11 months ago (Sept. 18, 2008, 1:13 p.m.)
Deposited	2 years, 1 month ago (June 30, 2023, 4:35 p.m.)
Indexed	1 day, 23 hours ago (Aug. 19, 2025, 6:10 a.m.)
Issued	16 years, 11 months ago (Sept. 17, 2008)
Published	16 years, 11 months ago (Sept. 17, 2008)
Published Online	16 years, 11 months ago (Sept. 17, 2008)
Published Print	16 years, 11 months ago (Sept. 21, 2008)

Funders 0

None

BibTeX

@article{Lechner_2008, title={Accurate determination of crystal structures based on averaged local bond order parameters}, volume={129}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2977970}, DOI={10.1063/1.2977970}, number={11}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lechner, Wolfgang and Dellago, Christoph}, year={2008}, month=sep }

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