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.
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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.
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|Item Type:||Journal Article, refereed, original work|
|Communities & Collections:||07 Faculty of Science > Department of Chemistry|
|Deposited On:||19 Jan 2009 12:45|
|Last Modified:||05 Jun 2014 13:51|
|Publisher:||American Institute of Physics|
|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.|
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