Ewald Summation Based on Nonuniform Fast Fourier Transform
2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 425, no 1-3, 142-147 p.Article in journal (Refereed) Published
We present a novel approach, that combines the traditional Ewald summation technique with the nonuniform Fast Fourier transform to calculate the electrostatic energies and forces in molecular computer simulations. The method can easily be implemented in existing simulation programs. We report here some results from our implementation, where we utilize widely available libraries, and demonstrate the accuracy, and expected computational complexity of our approach.
Place, publisher, year, edition, pages
2006. Vol. 425, no 1-3, 142-147 p.
IdentifiersURN: urn:nbn:se:su:diva-22616DOI: 10.1016/j.cplett.2006.04.106OAI: oai:DiVA.org:su-22616DiVA: diva2:189168
Part of urn:nbn:se:su:diva-10082006-05-192006-05-192010-07-09Bibliographically approved