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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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  <dc:creator>Yan Pan</dc:creator>
  <dc:creator>Xiaoying Dai</dc:creator>
  <dc:creator>Stefano De Gironcoli</dc:creator>
  <dc:creator>Xin-Gao Gong</dc:creator>
  <dc:creator>Gian-Marco Rignanese</dc:creator>
  <dc:creator>Aihui Zhou</dc:creator>
  <dc:date>2017-07-25</dc:date>
  <dc:description>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.

[1] X. Dai, X.G. Gong, A. Zhou, J. Zhu , A parallel orbital-updating approach for electronic structure calculations, arXiv:1405.0260 (2014)</dc:description>
  <dc:identifier>https://zenodo.org/record/852984</dc:identifier>
  <dc:identifier>10.1016/j.jcp.2017.07.033</dc:identifier>
  <dc:identifier>oai:zenodo.org:852984</dc:identifier>
  <dc:relation>info:eu-repo/grantAgreement/EC/H2020/676531/</dc:relation>
  <dc:relation>url:https://zenodo.org/communities/e-cam</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:source>Journal of Computational Physics 348 482-492</dc:source>
  <dc:subject>Density functional theory Electronic structure Plane-wave Parallel orbital-updating</dc:subject>
  <dc:title>A parallel orbital-updating based plane-wave basis method for electronic structure calculations</dc:title>
  <dc:type>info:eu-repo/semantics/article</dc:type>
  <dc:type>publication-article</dc:type>
</oai_dc:dc>
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