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Comparison of methods for point-charge representation of electrostatic fields
KTH, Superseded Departments, Biotechnology.
2004 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 96, no 1, 17-22 p.Article in journal (Refereed) Published
Abstract [en]

The calculation of the electrostatic potential resulting from an infinite or extended array of charges in the interior of a region of interest is a frequent task in computational chemistry. In case of a periodic potential this can, for example, be done by Ewald summation or by multipole methods. An important alternative are those methods where arrays of auxiliary point charges are optimized with respect to charge and/or position to reproduce the original electrostatic potential. In the literature different variations are reported. We compare the performance of some of these with respect to their ability to reproduce the original potential and the computational effort required. Between (1) surface charges determined by the conductor-boundary condition, (2) optimized surface charges, and (3) surface charges floating on the surface we find that (2) offers good quality with small computational costs involved.

Place, publisher, year, edition, pages
2004. Vol. 96, no 1, 17-22 p.
Keyword [en]
electrostatic potential, Ewald potential, point charges, Madelung potential, partial charges, embedded-cluster calculations, water-molecules, crystal fields, hydrogen-bond
URN: urn:nbn:se:kth:diva-22978DOI: 10.1002/qua.10789ISI: 000186713900003OAI: diva2:341676
QC 20100525Available from: 2010-08-10 Created: 2010-08-10Bibliographically approved

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