Division of Physical Chemistry, Department of Chemistry, Lund University, P.O. Box 124, SE-221 00 Lund, Sweden.
J Chem Phys. 2011 Jun 14;134(22):224104. doi: 10.1063/1.3599045.
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.
介绍了使用 Ewald 求和技术计算由电荷和偶极子组成的系统中的静电势、场和场梯度的文献综述。突出显示了先前公式之间的差异,并纠正了对静电场和场梯度的倒数贡献的推导中的错误。新的场和场梯度公式与静电能公式在逐项上是一致的。