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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    <subfield code="u">Chinese Academy of Sciences, Beijing</subfield>
    <subfield code="a">Yan Pan</subfield>
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    <subfield code="a">&lt;p&gt;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.&lt;/p&gt;

&lt;p&gt;[1] X. Dai, X.G. Gong, A. Zhou, J. Zhu&lt;strong&gt; &lt;/strong&gt;&lt;strong&gt;, A parallel orbital-updating approach for electronic structure calculations,&lt;/strong&gt; arXiv:1405.0260 (2014)&lt;/p&gt;</subfield>
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