Long range interactions on wires: A reciprocal space based formalism

Peter Mináry, Joseph A. Morrone, Dawn A. Yame, Mark Tuckerman, Glenn J. Martyna

Research output: Contribution to journalArticle

Abstract

There are many atomic scale systems in materials, chemistry, and biology that can be effectively modeled as finite in two of the physical spatial dimensions and periodically replicated in the third including nanoscale metallic and semiconducting wires, carbon nanotubes, and DNA. However, it is difficult to design techniques to treat long range forces in these systems without truncation or recourse to slowly convergent supercells or computationally inefficient Poisson solvers. In this paper, a rigorous reciprocal space based formalism which permits long range forces on wires to be evaluated simply and easily via a small modification of existing methods for three dimensional periodicity is derived. The formalism is applied to determine long range interactions both between point particles using an Ewald-like approach and the continuous charge distributions that appear in electronic structure calculations. In this way, both empirical force field calculations and, for example, plane-wave based density functional theory computations on wires can be performed easily. The methodology is tested on model and realistic systems including a lithium doped carbon nanotube.

Original languageEnglish (US)
Article number8
Pages (from-to)11949-11956
Number of pages8
JournalJournal of Chemical Physics
Volume121
Issue number23
DOIs
StatePublished - Dec 15 2004

Fingerprint

Carbon Nanotubes
wire
Wire
formalism
carbon nanotubes
Charge distribution
interactions
biology
Lithium
charge distribution
field theory (physics)
Electronic structure
Density functional theory
periodic variations
plane waves
deoxyribonucleic acid
lithium
methodology
chemistry
density functional theory

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Mináry, P., Morrone, J. A., Yame, D. A., Tuckerman, M., & Martyna, G. J. (2004). Long range interactions on wires: A reciprocal space based formalism. Journal of Chemical Physics, 121(23), 11949-11956. [8]. https://doi.org/10.1063/1.1806403

Long range interactions on wires : A reciprocal space based formalism. / Mináry, Peter; Morrone, Joseph A.; Yame, Dawn A.; Tuckerman, Mark; Martyna, Glenn J.

In: Journal of Chemical Physics, Vol. 121, No. 23, 8, 15.12.2004, p. 11949-11956.

Research output: Contribution to journalArticle

Mináry, P, Morrone, JA, Yame, DA, Tuckerman, M & Martyna, GJ 2004, 'Long range interactions on wires: A reciprocal space based formalism', Journal of Chemical Physics, vol. 121, no. 23, 8, pp. 11949-11956. https://doi.org/10.1063/1.1806403
Mináry, Peter ; Morrone, Joseph A. ; Yame, Dawn A. ; Tuckerman, Mark ; Martyna, Glenn J. / Long range interactions on wires : A reciprocal space based formalism. In: Journal of Chemical Physics. 2004 ; Vol. 121, No. 23. pp. 11949-11956.
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