Extended Ewald summation technique

    Tutkimustuotos: ArtikkeliScientificvertaisarvioitu

    Abstrakti

    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.

    AlkuperäiskieliEnglanti
    Sivut64–68
    JulkaisuComputer Physics Communications
    Vuosikerta206
    DOI - pysyväislinkit
    TilaJulkaistu - 17 toukok. 2016
    OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä

    Julkaisufoorumi-taso

    • Jufo-taso 1

    !!ASJC Scopus subject areas

    • Hardware and Architecture
    • Yleinen fysiikka ja tähtitiede

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