Extended Ewald Summation Technique
Year: 2014
Type: preprint
Abstract: We present a technique to efficiently compute long-range interactions in systems with periodic boundary conditions. We extend the well-known Ewald method by using a linear combination of screening Gaussian charge distributions instead of only one as in the standard Ewald scheme. The combined simplicity and efficiency of our method is demonstrated, and the scheme is readily applicable to large-scale periodic simulations, classical as well as quantum.
Source: arXiv (Cornell University)
Authors: Kylänpää, Ilkka, Räsänen, Esa
Institution: Tampere University of Technology
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2952433629