DOI: 10.1063/1.448472. Geometrical considerations in model systems with periodic boundaries

Geometrical considerations in model systems with periodic boundaries

10.1063/1.448472

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Model systems with periodic boundaries in the shape of an arbitrary parallelepiped are discussed. The locus of minimum images with respect to a given atom is determined, and algorithms for computing minimum image distances, as well as locating significantly interacting atom pairs are presented. It is also shown that, by exhausting the structural information provided by the model system, pair distribution functions can be computed for distances up to the semidiagonal of the minimum image locus. Comparison of the algorithms proposed with existing ones on a typical model system clearly shows that the new algorithms are correct and superior in computational efficiency, for cubic as well as noncubic systems.

Bibliography

Theodorou, D. N., & Suter, U. W. (1985). Geometrical considerations in model systems with periodic boundaries. The Journal of Chemical Physics, 82(2), 955â966.

Authors 2

Doros N. Theodorou (first)
Ulrich W. Suter (additional)

References 11 Referenced 81

10.1063/1.1743822 / J. Chem. Phys. (1957)
{'key': '2024021001354145000_r2'}
10.1103/RevModPhys.48.587 / Rev. Mod. Phys. (1976)
{'key': '2024021001354145000_r4'}
{'key': '2024021001354145000_r5'}
{'key': '2024021001354145000_r6', 'first-page': '206', 'volume': '31', 'year': '1973', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1973)
10.1063/1.443315 / J. Chem. Phys. (1982)
{'key': '2024021001354145000_r7'}
{'key': '2024021001354145000_r8'}
{'key': '2024021001354145000_r9'}
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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9 a.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 9:50 p.m.)
Indexed	2 months ago (June 29, 2025, 3:20 p.m.)
Issued	40 years, 7 months ago (Jan. 15, 1985)
Published	40 years, 7 months ago (Jan. 15, 1985)
Published Print	40 years, 7 months ago (Jan. 15, 1985)

Funders 0

None

BibTeX

@article{Theodorou_1985, title={Geometrical considerations in model systems with periodic boundaries}, volume={82}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.448472}, DOI={10.1063/1.448472}, number={2}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Theodorou, Doros N. and Suter, Ulrich W.}, year={1985}, month=jan, pages={955–966} }

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