Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo
Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo
Long-range interactions: P3M, MMMxD, ELC, MEMD ... - ESPResSo
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Electrostatic layer correction (<strong>ELC</strong>)http://www.icp.uni-stuttgart.de• error not known a priori — required gap size?• idea: calculate contribution of image layersLayer correction termU lc = π L 2∑k∈ 2π L Z2k 2 >0N∑i,j=1q i q je |k|z ij+ e −|k|z ijf pq (e fpqLz − 1) ei(kx x ij + k y y ij )• cut off k 2 < R max : computational effort O(NR max )• subtract numerically the <strong>ELC</strong> term ⇒ smaller gaps• 2-4x faster than plain Yeh+BerkowitzAA, J. de Joannis, and C. Holm, JCP 117:2496, 2002A. Arnold <strong>Long</strong>-<strong>range</strong> <strong>interactions</strong> 27/40
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