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

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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.

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Subject classification (UKÄ) – MANDATORY

  • Physical Chemistry
  • Theoretical Chemistry
Original languageEnglish
Article number224104
JournalJournal of Chemical Physics
Volume134
Issue number22
Publication statusPublished - 2011
Publication categoryResearch
Peer-reviewedYes

Bibliographic note

The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Physical Chemistry 1 (S) (011001006), Theoretical Chemistry (S) (011001039)

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