Extended Ewald summation technique

    Research output: Contribution to journalArticleScientificpeer-review

    Abstract

    We present a technique to improve the accuracy and to reduce the computational labor in the calculation of 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. This enables us to find faster converging real-space and reciprocal space summations. 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. Moreover, apart from the required a priori optimization the method is straightforward to include in most routines based on the Ewald method within, e.g., density-functional, molecular dynamics, and quantum Monte Carlo calculations.

    Original languageEnglish
    Pages (from-to)64–68
    JournalComputer Physics Communications
    Volume206
    DOIs
    Publication statusPublished - 17 May 2016
    Publication typeA1 Journal article-refereed

    Keywords

    • Electronic structure methods
    • Long-range interactions
    • Molecular dynamics

    Publication forum classification

    • Publication forum level 1

    ASJC Scopus subject areas

    • Hardware and Architecture
    • General Physics and Astronomy

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