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A fast and simple method for calculating electrostatic potentials

✍ Scribed by A.A. Coelho; R.W. Cheary

Publisher
Elsevier Science
Year
1997
Tongue
English
Weight
451 KB
Volume
104
Category
Article
ISSN
0010-4655

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✦ Synopsis

A fast and simple method for calculating the electrostatic potential of an electrically neutral lattice of point charges has been developed. It is applicable to orthogonal and non-orthogonal unit cells with the rate of convergence independent of the degree of non-orthogonality. Results from the method has been compared to values obtained from the Ewald method with good agreement obtained for a number of structures including ZnS, CsCI, NaCl, CaF2, Rutile and a general triclinic lattice. @ 1997 Elsevier Science B.V.

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