publication . Article . Preprint . 2017

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

Yan Pan; Xiaoying Dai; Stefano de Gironcoli; Xingao Gong; Gian-Marco Rignanese; Aihui Zhou;
Open Access
  • Published: 25 Jul 2017 Journal: Journal of Computational Physics, volume 348, pages 482-492 (issn: 0021-9991, Copyright policy)
  • Publisher: Elsevier BV
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)
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free text keywords: Computer Science Applications, Physics and Astronomy (miscellaneous), Applied Mathematics, Computational Mathematics, Modelling and Simulation, Numerical Analysis, Physics - Computational Physics, Mathematics - Numerical Analysis, Density functional theory Electronic structure Plane-wave Parallel orbital-updating, Settore FIS/03 - Fisica della Materia, Eigenvalues and eigenvectors, Mathematics, Basis (linear algebra), Density functional theory, Electronic structure, Theoretical computer science, Scale (ratio), Plane wave, Computational science, Space (mathematics)
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An e-infrastructure for software, training and consultancy in simulation and modelling
  • Funder: European Commission (EC)
  • Project Code: 676531
  • Funding stream: H2020 | RIA
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