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

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 t...

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Publication status:
Published

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Physical & Theoretical Chem
Role:
Author
Journal:
CHEMICAL PHYSICS LETTERS
Volume:
500
Issue:
1-3
Pages:
178-183
Publication date:
2010-11-10
DOI:
ISSN:
0009-2614
Source identifiers:
97321
Pubs id:
pubs:97321
UUID:
uuid:8b5b71ff-ed57-4e01-bb70-e71a094152cc
Local pid:
pubs:97321
Deposit date:
2012-12-19

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