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.

Detaljer

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Enheter & grupper
Forskningsområden

Ämnesklassifikation (UKÄ) – OBLIGATORISK

  • Fysikalisk kemi
  • Teoretisk kemi
Originalspråkengelska
Artikelnummer224104
TidskriftJournal of Chemical Physics
Volym134
Utgivningsnummer22
StatusPublished - 2011
PublikationskategoriForskning
Peer review utfördJa

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