Journal of Physical Chemistry, Vol.100, No.15, 6107-6110, 1996
Fast Calculation of Electrostatics in Crystals and Large Molecules
A method is presented for efficient calculation of the electrostatic potential due to the nuclei and the continuous electronic charge distribution in a crystal or a large molecule. Accuracy is under the control of a single tolerance parameter. The computational cost for the calculation of the static potential on the entire grid and for static energy evaluation scales asymptotically as O(N) with a favorable prefactor.