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A parallel orbital-updating based plane-wave basis method for electronic structure calculations

Yan Pan; Xiaoying Dai; Stefano De Gironcoli; Xin-Gao Gong; Gian-Marco Rignanese; Aihui Zhou


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{
  "description": "<p>Motivated by the recently proposed parallel orbital-updating approach in real space method [1], we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.</p>\n\n<p>[1] X. Dai, X.G. Gong, A. Zhou, J. Zhu<strong> </strong><strong>, A parallel orbital-updating approach for electronic structure calculations,</strong> arXiv:1405.0260 (2014)</p>", 
  "license": "https://creativecommons.org/licenses/by/4.0/legalcode", 
  "creator": [
    {
      "affiliation": "Chinese Academy of Sciences, Beijing", 
      "@type": "Person", 
      "name": "Yan Pan"
    }, 
    {
      "affiliation": "Chinese Academy of Sciences, Beijing", 
      "@type": "Person", 
      "name": "Xiaoying Dai"
    }, 
    {
      "affiliation": "Scuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-IOM DEMOCRITOS Simulation Centre", 
      "@type": "Person", 
      "name": "Stefano De Gironcoli"
    }, 
    {
      "affiliation": "Fudan University, Shanghai", 
      "@type": "Person", 
      "name": "Xin-Gao Gong"
    }, 
    {
      "affiliation": "Universite catholique de Louvain", 
      "@type": "Person", 
      "name": "Gian-Marco Rignanese"
    }, 
    {
      "affiliation": "Chinese Academy of Sciences, Beijing", 
      "@type": "Person", 
      "name": "Aihui Zhou"
    }
  ], 
  "headline": "A parallel orbital-updating based plane-wave basis method for electronic structure calculations", 
  "image": "https://zenodo.org/static/img/logos/zenodo-gradient-round.svg", 
  "datePublished": "2017-07-25", 
  "url": "https://zenodo.org/record/852984", 
  "keywords": [
    "Density functional theory Electronic structure Plane-wave Parallel orbital-updating"
  ], 
  "@context": "https://schema.org/", 
  "identifier": "https://doi.org/10.1016/j.jcp.2017.07.033", 
  "@id": "https://doi.org/10.1016/j.jcp.2017.07.033", 
  "@type": "ScholarlyArticle", 
  "name": "A parallel orbital-updating based plane-wave basis method for electronic structure calculations"
}
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