Journal article Open Access

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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{
  "DOI": "10.1016/j.jcp.2017.07.033", 
  "container_title": "Journal of Computational Physics", 
  "title": "A parallel orbital-updating based plane-wave basis method for electronic structure calculations", 
  "issued": {
    "date-parts": [
      [
        2017, 
        7, 
        25
      ]
    ]
  }, 
  "abstract": "<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>", 
  "author": [
    {
      "family": "Yan Pan"
    }, 
    {
      "family": "Xiaoying Dai"
    }, 
    {
      "family": "Stefano De Gironcoli"
    }, 
    {
      "family": "Xin-Gao Gong"
    }, 
    {
      "family": "Gian-Marco Rignanese"
    }, 
    {
      "family": "Aihui Zhou"
    }
  ], 
  "page": "482-492", 
  "volume": "348", 
  "type": "article-journal", 
  "id": "852984"
}
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