An Alternative to Ewald Sums. Part 3: Implementation and Results |
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| Authors: | R Strebel R Sperb |
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| Institution: | 1. Institut für Wissenschaftliches Rechnen;2. Seminar für Angewandte Mathematik , ETH-Zentrum, CH, 8092, Zürich |
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| Abstract: | Abstract This paper describes the implementation of a method for computing the Coulombic interaction in a periodic system. If the basic cell contains n charges the CPU time required to compute all forces and the total energy is O(n·log n) in contrast to Ewald's method with O(n 3/2). |
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| Keywords: | MMM algorithm Ewald sum Coulomb interactions |
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