Logarithmic interaction under periodic boundary conditions: closed form formulas for energy and forces |
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Authors: | Sandeep Tyagi |
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Institution: | 1. Frankfurt Institute for Advanced Studies , J. W. Goethe Universit?t, D-60438 , Frankfurt am Main, Germany s.tyagi@.as.uni-frankfurt.de |
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Abstract: | A method is given to obtain closed form formulas for the energy and forces for an aggregate of charges interacting via a logarithmic interaction under periodic boundary conditions. The work done here is a generalization of Glasser's results J. Math. Phys., 15, 188 (1974)] and is obtained with a different and simpler method than that by Stremler J. Math. Phys., 45, 3584 (2004)]. The simplicity of the formulas derived here makes them extremely convenient in a computer simulation. |
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Keywords: | fluorobromomethane titanium dioxide adsorption infrared spectroscopy first principles calculations |
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