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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>", 
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    "title": "A parallel orbital-updating based plane-wave basis method for electronic structure calculations", 
    "journal": {
      "volume": "348", 
      "pages": "482-492", 
      "title": "Journal of Computational Physics"
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    "keywords": [
      "Density functional theory Electronic structure Plane-wave Parallel orbital-updating"
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    "publication_date": "2017-07-25", 
    "creators": [
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        "affiliation": "Chinese Academy of Sciences, Beijing", 
        "name": "Yan Pan"
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        "affiliation": "Chinese Academy of Sciences, Beijing", 
        "name": "Xiaoying Dai"
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        "affiliation": "Scuola Internazionale Superiore di Studi Avanzati (SISSA) and CNR-IOM DEMOCRITOS Simulation Centre", 
        "name": "Stefano De Gironcoli"
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      {
        "affiliation": "Fudan University, Shanghai", 
        "name": "Xin-Gao Gong"
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      {
        "affiliation": "Universite catholique de Louvain", 
        "name": "Gian-Marco Rignanese"
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        "affiliation": "Chinese Academy of Sciences, Beijing", 
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