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

Authors: Yan Pan; Xiaoying Dai; Stefano de Gironcoli; Xingao Gong; Gian-Marco Rignanese; Aihui Zhou;

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

Abstract

Motivated by the recently proposed parallel orbital-updating approach in real space method, 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

Countries
Belgium, Italy
Keywords

Electronic structure, FOS: Physical sciences, Numerical Analysis (math.NA), Plane-wave, Computational Physics (physics.comp-ph), Density functional theory, Parallel orbital-updating, FOS: Mathematics, Mathematics - Numerical Analysis, Density functional theory Electronic structure Plane-wave Parallel orbital-updating, Physics - Computational Physics

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selected citations
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This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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OpenAIRE UsageCountsViews provided by UsageCounts
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