Domain decomposition for electronic structure computations

Maxime Barrault; Guy Bencteux; Eric Cancès; William W. Hager; Claude Le Bris

Domain decomposition for electronic structure computations

Maxime Barrault
, Guy Bencteux
, 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 proceeding › Conference contribution › peer-review

Abstract

We describe a domain decomposition approach applied to the specific context of electronic structure calculations. The approach has been introduced in Ref 1. We briefly present the algorithm and its parallel implementation. Simulation results on linear hydrocarbon chains with up to 2 millions carbon atoms are reported. Linear scaling with respect to the number of atoms is observed. High parallel scalability has been obtained on a Blue Gene/L machine with up to 1024 processors.

Original language	English
Title of host publication	Parallel Computing
Subtitle of host publication	Architectures, Algorithms and Applications
Publisher	IOS Press BV
Pages	29-36
Number of pages	8
ISBN (Print)	9781586037963
Publication status	Published - 1 Jan 2008

Publication series

Name	Advances in Parallel Computing
Volume	15
ISSN (Print)	0927-5452

Cite this

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title = "Domain decomposition for electronic structure computations",

abstract = "We describe a domain decomposition approach applied to the specific context of electronic structure calculations. The approach has been introduced in Ref 1. We briefly present the algorithm and its parallel implementation. Simulation results on linear hydrocarbon chains with up to 2 millions carbon atoms are reported. Linear scaling with respect to the number of atoms is observed. High parallel scalability has been obtained on a Blue Gene/L machine with up to 1024 processors.",

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T1 - Domain decomposition for electronic structure computations

AU - Barrault, Maxime

AU - Bencteux, Guy

AU - Cancès, Eric

AU - Hager, William W.

AU - Le Bris, Claude

PY - 2008/1/1

Y1 - 2008/1/1

N2 - We describe a domain decomposition approach applied to the specific context of electronic structure calculations. The approach has been introduced in Ref 1. We briefly present the algorithm and its parallel implementation. Simulation results on linear hydrocarbon chains with up to 2 millions carbon atoms are reported. Linear scaling with respect to the number of atoms is observed. High parallel scalability has been obtained on a Blue Gene/L machine with up to 1024 processors.

AB - We describe a domain decomposition approach applied to the specific context of electronic structure calculations. The approach has been introduced in Ref 1. We briefly present the algorithm and its parallel implementation. Simulation results on linear hydrocarbon chains with up to 2 millions carbon atoms are reported. Linear scaling with respect to the number of atoms is observed. High parallel scalability has been obtained on a Blue Gene/L machine with up to 1024 processors.

UR - https://www.scopus.com/pages/publications/84906492990

M3 - Conference contribution

AN - SCOPUS:84906492990

SN - 9781586037963

T3 - Advances in Parallel Computing

SP - 29

EP - 36

BT - Parallel Computing

PB - IOS Press BV

ER -

Domain decomposition for electronic structure computations

Abstract

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