Suppr超能文献

关于使用 Ewald 求和技术计算静电势能导数的一些评论和修正。

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

机构信息

Division of Physical Chemistry, Department of Chemistry, Lund University, P.O. Box 124, SE-221 00 Lund, Sweden.

出版信息

J Chem Phys. 2011 Jun 14;134(22):224104. doi: 10.1063/1.3599045.

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.

摘要

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。

文献检索

告别复杂PubMed语法,用中文像聊天一样搜索,搜遍4000万医学文献。AI智能推荐,让科研检索更轻松。

立即免费搜索

文件翻译

保留排版,准确专业,支持PDF/Word/PPT等文件格式,支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述,25分钟生成高质量综述,智能提取关键信息,辅助科研写作。

立即免费体验