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Domain decomposition and electronic structure computations: A promising approach

  • Guy Bencteux
  • , Maxime Barrault
  • , Eric Cancès
  • , William W. Hager
  • , Claude Le Bris
  • Lamsid/EDF/R and D
  • INRIA Rocquencourt
  • University of Florida
  • École des ponts

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

Abstract

We describe a domain decomposition approach applied to the specific context of electronic structure calculations. The approach has been introduced in [BCHL07]. We survey here the computational context, and explain the peculiarities of the approach as compared to problems of seemingly the same type in other engineering sciences. Improvements of the original approach presented in [BCHL07], including algorithmic refinements and effective parallel implementation, are included here. Test cases supporting the interest of the method are also reported. It is our pleasure and an honor to dedicate this contribution to Olivier Pironneau, on the occasion of his sixtieth birthday. With admiration, respect and friendship.

Original languageEnglish
Title of host publicationPartial Differential Equations
Subtitle of host publicationModeling and Numerical Simulation
EditorsRoland Glowinski, Pekka Neittaanmäki
PublisherSpringer
Pages147-164
Number of pages18
ISBN (Print)9781402087578
DOIs
Publication statusPublished - 1 Jan 2008
EventInternational Conference on Partial Differential Equations: Modeling and Numerical Simulation, 2005 - Helsinki, Finland
Duration: 1 Jan 2005 → …

Publication series

NameComputational Methods in Applied Sciences
Volume16
ISSN (Print)1871-3033

Conference

ConferenceInternational Conference on Partial Differential Equations: Modeling and Numerical Simulation, 2005
Country/TerritoryFinland
CityHelsinki
Period1/01/05 → …

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