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Title: Super instruction architecture of petascale electronic structure software: the story

Abstract

Theoretical methods in chemistry lead to algorithms for the computation of electronic energies and other properties of electronic wave functions that require large numbers of floating point operations and involve large data sets. Thus, computational chemists are very interested in using massively parallel computer systems and in particular the new petascale systems. In this paper we discuss a new programming paradigm that was developed at the Quantum Theory Project to construct electronic structure software that can scale to large numbers of cores of the order of 100,000 and beyond to solve problems in materials engineering relevant to the problems facing society today.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1564698
Resource Type:
Journal Article
Journal Name:
Molecular Physics
Additional Journal Information:
Journal Volume: 108; Journal Issue: 21-23; Journal ID: ISSN 0026-8976
Publisher:
Taylor & Francis
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Lotrich, V. F., Ponton, J. M., Perera, A. S., Deumens, E., Bartlett, R. J., and Sanders, B. A. Super instruction architecture of petascale electronic structure software: the story. United States: N. p., 2010. Web. doi:10.1080/00268976.2010.512566.
Lotrich, V. F., Ponton, J. M., Perera, A. S., Deumens, E., Bartlett, R. J., & Sanders, B. A. Super instruction architecture of petascale electronic structure software: the story. United States. doi:10.1080/00268976.2010.512566.
Lotrich, V. F., Ponton, J. M., Perera, A. S., Deumens, E., Bartlett, R. J., and Sanders, B. A. Wed . "Super instruction architecture of petascale electronic structure software: the story". United States. doi:10.1080/00268976.2010.512566.
@article{osti_1564698,
title = {Super instruction architecture of petascale electronic structure software: the story},
author = {Lotrich, V. F. and Ponton, J. M. and Perera, A. S. and Deumens, E. and Bartlett, R. J. and Sanders, B. A.},
abstractNote = {Theoretical methods in chemistry lead to algorithms for the computation of electronic energies and other properties of electronic wave functions that require large numbers of floating point operations and involve large data sets. Thus, computational chemists are very interested in using massively parallel computer systems and in particular the new petascale systems. In this paper we discuss a new programming paradigm that was developed at the Quantum Theory Project to construct electronic structure software that can scale to large numbers of cores of the order of 100,000 and beyond to solve problems in materials engineering relevant to the problems facing society today.},
doi = {10.1080/00268976.2010.512566},
journal = {Molecular Physics},
issn = {0026-8976},
number = 21-23,
volume = 108,
place = {United States},
year = {2010},
month = {11}
}

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