Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 134, Issue 22, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3599045
Keywords
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Funding
- Swedish Research Council (VR) through the Linnaeus center of excellence Organizing Molecular Matter [239-2009-6794]
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A review of the literature on the calculation of electrostatic potentials, fields, and field gradients in systems consisting of charges and dipoles using the Ewald summation technique is presented. Discrepancies between the previous formulas are highlighted, and an error in the derivation of the reciprocal contributions to the electrostatic field and field gradient is corrected. The new formulas for the field and field gradient are shown to exhibit a termwise identity with the ones for the electrostatic energy. (C) 2011 American Institute of Physics. [doi:10.1063/1.3599045]
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