On the Ewald summation of Gaussian charges for the simulation of metallic surfaces

Todd R. Gingrich; Mark Wilson

doi:10.1016/j.cplett.2010.10.010

On the Ewald summation of Gaussian charges for the simulation of metallic surfaces

Todd R. Gingrich, Mark Wilson

Chemistry

Research output: Contribution to journal › Article › peer-review

81 Scopus citations

Abstract

It is shown that standard three- and two-dimensional Ewald summation of point charge electrostatics is naturally extended to Gaussian charge distributions. The Gaussian nature of the charges does not affect the regularisation of the conditionally convergent sums, which are performed with spherical and cylindrical orderings, respectively. A clear connection is made between the summation of Gaussian charges and the summation of the associated point charge system. The application of these sums to a simple classical model of a metal surface is discussed. Calculations on a conducting sphere highlight the importance of the model parameterisation.

Original language	English (US)
Pages (from-to)	178-183
Number of pages	6
Journal	Chemical Physics Letters
Volume	500
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2010.10.010
State	Published - Nov 10 2010

Funding

The authors thank Professor Paul Madden FRS FRSE and Professor Michiel Sprik for encouraging discussions. T.R.G. acknowledges the financial support of the Rhodes Trust .

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2010.10.010

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abstract = "It is shown that standard three- and two-dimensional Ewald summation of point charge electrostatics is naturally extended to Gaussian charge distributions. The Gaussian nature of the charges does not affect the regularisation of the conditionally convergent sums, which are performed with spherical and cylindrical orderings, respectively. A clear connection is made between the summation of Gaussian charges and the summation of the associated point charge system. The application of these sums to a simple classical model of a metal surface is discussed. Calculations on a conducting sphere highlight the importance of the model parameterisation.",

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AU - Gingrich, Todd R.

AU - Wilson, Mark

N1 - Funding Information: The authors thank Professor Paul Madden FRS FRSE and Professor Michiel Sprik for encouraging discussions. T.R.G. acknowledges the financial support of the Rhodes Trust .

PY - 2010/11/10

Y1 - 2010/11/10

N2 - It is shown that standard three- and two-dimensional Ewald summation of point charge electrostatics is naturally extended to Gaussian charge distributions. The Gaussian nature of the charges does not affect the regularisation of the conditionally convergent sums, which are performed with spherical and cylindrical orderings, respectively. A clear connection is made between the summation of Gaussian charges and the summation of the associated point charge system. The application of these sums to a simple classical model of a metal surface is discussed. Calculations on a conducting sphere highlight the importance of the model parameterisation.

AB - It is shown that standard three- and two-dimensional Ewald summation of point charge electrostatics is naturally extended to Gaussian charge distributions. The Gaussian nature of the charges does not affect the regularisation of the conditionally convergent sums, which are performed with spherical and cylindrical orderings, respectively. A clear connection is made between the summation of Gaussian charges and the summation of the associated point charge system. The application of these sums to a simple classical model of a metal surface is discussed. Calculations on a conducting sphere highlight the importance of the model parameterisation.

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JO - Chemical Physics Letters

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On the Ewald summation of Gaussian charges for the simulation of metallic surfaces

Abstract

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ASJC Scopus subject areas

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