| Literature DB >> 21682504 |
Joakim Stenhammar1, Martin Trulsson, Per Linse.
Abstract
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.Year: 2011 PMID: 21682504 DOI: 10.1063/1.3599045
Source DB: PubMed Journal: J Chem Phys ISSN: 0021-9606 Impact factor: 3.488