Literature DB >> 21682504

Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique.

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


  1 in total

1.  Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study.

Authors:  François Zielinski; Paul L A Popelier
Journal:  J Mol Model       Date:  2014-06-24       Impact factor: 1.810

  1 in total

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