Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique.
J Chem Phys
; 134(22): 224104, 2011 Jun 14.
Article
em En
| MEDLINE
| ID: mdl-21682504
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.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Ano de publicação:
2011
Tipo de documento:
Article