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
Abstract
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)
Persistent Identifiers
Sustainable Development Goals (SDG) [Beta]
Subjects
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)
Related Organizations
Funded by
EC| E-CAM
Project
E-CAM
An e-infrastructure for software, training and consultancy in simulation and modelling
  • Funder: European Commission (EC)
  • Project Code: 676531
  • Funding stream: H2020 | RIA
Validated by funder
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24 references, page 1 of 2
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