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Title: Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code

Abstract

First-Principles Molecular Dynamics (FPMD) is an accurate, atomistic simulation approach that is routinely applied to a variety of areas including solid-state physics, chemistry, biochemistry and nanotechnology. FPMD enables one to perform predictive materials simulations, as no empirical or adjustable parameters are used to describe a given system. Instead, a quantum mechanical description of electrons is obtained by solving the Kohn-Sham equations within a pseudopotential plane-wave formalism. This rigorous first-principles treatment of electronic structure is computationally expensive and limits the size of tractable systems to a few hundred atoms on most currently available parallel computers. Developed specifically for large parallel systems at LLNL's Center for Applied Scientific Computing, the Qbox implementation of the FPMD method shows unprecedented performance and scaling on BlueGene/L.

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
883590
Report Number(s):
UCRL-TR-217981
TRN: US200615%%157
DOE Contract Number:  
W-7405-ENG-48
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; BIOCHEMISTRY; CHEMISTRY; COMPUTERS; ELECTRONIC STRUCTURE; ELECTRONS; IMPLEMENTATION; PERFORMANCE; PHYSICS; SIMULATION

Citation Formats

Gygi, F, Draeger, E, de Supinski, B, Yates, R K, Franchetti, F, Kral, S, Lorenz, J, Ueberhueber, C, Gunnels, J A, and Sexton, J. Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code. United States: N. p., 2006. Web. doi:10.2172/883590.
Gygi, F, Draeger, E, de Supinski, B, Yates, R K, Franchetti, F, Kral, S, Lorenz, J, Ueberhueber, C, Gunnels, J A, & Sexton, J. Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code. United States. doi:10.2172/883590.
Gygi, F, Draeger, E, de Supinski, B, Yates, R K, Franchetti, F, Kral, S, Lorenz, J, Ueberhueber, C, Gunnels, J A, and Sexton, J. Wed . "Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code". United States. doi:10.2172/883590. https://www.osti.gov/servlets/purl/883590.
@article{osti_883590,
title = {Large-Scale First-Principles Molecular Dynamics Simulations on the BlueGene/L Platform using the Qbox Code},
author = {Gygi, F and Draeger, E and de Supinski, B and Yates, R K and Franchetti, F and Kral, S and Lorenz, J and Ueberhueber, C and Gunnels, J A and Sexton, J},
abstractNote = {First-Principles Molecular Dynamics (FPMD) is an accurate, atomistic simulation approach that is routinely applied to a variety of areas including solid-state physics, chemistry, biochemistry and nanotechnology. FPMD enables one to perform predictive materials simulations, as no empirical or adjustable parameters are used to describe a given system. Instead, a quantum mechanical description of electrons is obtained by solving the Kohn-Sham equations within a pseudopotential plane-wave formalism. This rigorous first-principles treatment of electronic structure is computationally expensive and limits the size of tractable systems to a few hundred atoms on most currently available parallel computers. Developed specifically for large parallel systems at LLNL's Center for Applied Scientific Computing, the Qbox implementation of the FPMD method shows unprecedented performance and scaling on BlueGene/L.},
doi = {10.2172/883590},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jan 04 00:00:00 EST 2006},
month = {Wed Jan 04 00:00:00 EST 2006}
}

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