%0 Journal Article %1 stenhammar:224104 %A Stenhammar, Joakim %A Trulsson, Martin %A Linse, Per %D 2011 %I AIP %J The Journal of Chemical Physics %K Ewald chemistry dynamics electrostatic erratum molecular review sum %N 22 %P 224104 %R 10.1063/1.3599045 %T Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique %U http://link.aip.org/link/?JCP/134/224104/1 %V 134 %X 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.

@article{stenhammar:224104, 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. }, added-at = {2011-07-04T18:11:44.000+0200}, author = {Stenhammar, Joakim and Trulsson, Martin and Linse, Per}, biburl = {https://www.bibsonomy.org/bibtex/2596af1f511173d580e09da62481f94ea/drmatusek}, description = {Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique | Browse - Journal of Chemical Physics}, doi = {10.1063/1.3599045}, eid = {224104}, interhash = {9f2fcae1e36339d09d5b3d58c277dc36}, intrahash = {596af1f511173d580e09da62481f94ea}, journal = {The Journal of Chemical Physics}, keywords = {Ewald chemistry dynamics electrostatic erratum molecular review sum}, number = 22, numpages = {5}, pages = 224104, publisher = {AIP}, timestamp = {2012-07-14T04:29:05.000+0200}, title = {Some comments and corrections regarding the calculation of electrostatic potential derivatives using the Ewald summation technique}, url = {http://link.aip.org/link/?JCP/134/224104/1}, volume = 134, year = 2011 }