Scalable Parallel 3d FFTs for Electronic Structure Codes

First-principles methods based on Density Functional Theory (DFT) where the wavefunctions are expanded in plane waves (Fourier components) are the most widely used approach for electronic structure calculations in materials science. The scaling of this method depends critically on having an efficien...

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Published inHigh Performance Computing for Computational Science - VECPAR 2008 pp. 280 - 286
Main Author Canning, Andrew
Format Book Chapter
LanguageEnglish
Published Berlin, Heidelberg Springer Berlin Heidelberg 2008
SeriesLecture Notes in Computer Science
Subjects
Data Layout
Electronic Structure Calculation
Fourier Space
Lawrence Berkeley National Laboratory
Local Density Approximation
Online AccessGet full text
ISBN3540928588
9783540928584
ISSN0302-9743
1611-3349
DOI10.1007/978-3-540-92859-1_25

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Abstract First-principles methods based on Density Functional Theory (DFT) where the wavefunctions are expanded in plane waves (Fourier components) are the most widely used approach for electronic structure calculations in materials science. The scaling of this method depends critically on having an efficient parallel 3d FFT that minimizes communications and calculations. We present an implementation and performance data of a parallel 3d FFT specifically designed for electronic structure calculations that scales to thousands of processors on leading parallel and vector computer platforms (IBM SP, Cray XT, NEC SX).
AbstractList First-principles methods based on Density Functional Theory (DFT) where the wavefunctions are expanded in plane waves (Fourier components) are the most widely used approach for electronic structure calculations in materials science. The scaling of this method depends critically on having an efficient parallel 3d FFT that minimizes communications and calculations. We present an implementation and performance data of a parallel 3d FFT specifically designed for electronic structure calculations that scales to thousands of processors on leading parallel and vector computer platforms (IBM SP, Cray XT, NEC SX).
Author Canning, Andrew
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Editor Daydé, Michel
Palma, José M. Laginha M.
Mattoso, Marta
Amestoy, Patrick R.
Lopes, João Correia
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Snippet First-principles methods based on Density Functional Theory (DFT) where the wavefunctions are expanded in plane waves (Fourier components) are the most widely...
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StartPage 280
SubjectTerms Data Layout
Electronic Structure Calculation
Fourier Space
Lawrence Berkeley National Laboratory
Local Density Approximation
Title Scalable Parallel 3d FFTs for Electronic Structure Codes
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