Quick Search:

uzh logo
Browse by:
bullet
bullet
bullet
bullet

Zurich Open Repository and Archive 

Permanent URL to this publication: http://dx.doi.org/10.5167/uzh-8286

Laino, T; Hutter, J (2008). Notes on "Ewald summation of electrostatic multipole interactions up to quadrupolar level" [J. Chem. Phys. 119, 7471 (2003)]. Journal of Chemical Physics, 129(7):074102.

[img]
Preview
Accepted Version
PDF
1070Kb
[img]PDF - Registered users only
1064Kb

Abstract

In an article {[}A. Aguado and P. A. Madden, J. Chem. Phys. 119, 7471 (2003)] published in this journal, Ewald summation expressions were derived for the energy, interatomic forces, pressure tensor, electrostatic field, and electrostatic field gradients in simulation system composed of molecules with charges, induced dipoles, and quadrupoles. In this letter we propose an alternative formulation of the reciprocal space terms generalized to higher multipoles, providing, at the same time, a few important corrections for previously published derivations. The present expressions, more compact than the ones proposed in the original work, provide a straightforward approach to implement an Ewald summation scheme for multipole interactions in codes where a standard Ewald summation is already available. A major result of the present derivation is an increase in the computational efficiency compared to the previous implementation of the several different electrostatic terms.

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Institute of Physical Chemistry
DDC:540 Chemistry
Language:English
Date:2008
Deposited On:19 Jan 2009 13:45
Last Modified:28 Nov 2013 00:13
Publisher:American Institute of Physics
ISSN:0021-9606
Additional Information:"Copyright 2008 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in "The Journal of Chemical Physics" and may be found at http://jcp.aip.org/jcp/top.jsp.
Publisher DOI:10.1063/1.2970887
PubMed ID:19044755
Citations:Web of Science®. Times Cited: 12
Google Scholar™

Users (please log in): suggest update or correction for this item

Repository Staff Only: item control page