ACES: Advanced Concepts in Electronic Structure
PUBLICATIONS
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The design and performance of ACES III is described in the
paper:
Parallel Implementation of Electronic Structure Energy,
Gradient and Hessian Calculations, V. Lotrich,
N. Flocke, M. Ponton, A. Yau, A. Perera, E. Deumens,
R. J. Bartlett, J. Chem. Phys, 128, 194104
(15 pages) (2008) (PDF)
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The evaluation of one- and two-electron integrals has been
implemented completely afresh for ACES III to ensure
optimal performance inside a distributed parallel
program:
Efficient electronic integrals and their generalized
derivatives for object oriented implementations of
electronic structure calculations,
N. Flocke and V. Lotrich, J. Comp. Chem.
29, 2722-2736,
published online May 21, 2008,
DOI 10.1002/jcc.21018, (2008) (PDF)
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Parallel Implementation of the equation-of-motion
coupled-cluster singles and doubles method and
application for radical adducts of cytosine, T. Kus,
V. Lotrich, R. J. Bartlett, J. Chem. Phys,
130, 124122 (7 pages) (2009) (PDF)
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An ab-initio study of the
(H2O)20H+
and (H2O)21H+ water
clusters, T. Kus,
V. F. Lotrich, A. Perera, R. J. Bartlett, J. Chem. Phys,
131, 104313 (6 pages) (2009) (PDF)
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The tailored CCSD(T) description of the
automerization of cyclobutadiene,
Dmitry I. Lyakh, Victor F. Lotrich, Rodney J. Bartlett,
Chem. Phys. Lett., 501 166, (2011).
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RDX Geometries, Excited States, and Revised Energy
Ordering of Conformers via MP2 and CCSD(T)
Methodologies: Insights into Decomposition Mechanism
Robert W. Molt, Jr., Thomas Watson, Jr., Victor
F. Lotrich, and Rodney J. Bartlett,
J. Phys. Chem. A, 115(5) , 884-890, (2011), doi:
10.1021/jp109695v
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Super instruction architecture for petascale electronic
structure software: the story
V. F. Lotrich, J. M. Ponton, A. S. Perera, E. Deumens,
R. J. Bartlett, B. A. Sanders, Mol. Phys.,
108, 3323, (2010).
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A block-oriented language and runtime system for tensor
algebra with very large arrays
Beverly Sanders, Rod Bartlett, Erik Deumens, Victor
Lotrich, and Mark Ponton, (2010)
Proceedings of the 2010 ACM/IEEE
International Conference for High Performance
Computing, Networking, Storage and Analysis,
IEEE Computer Society, Washington DC, ISBN 978-1-4244-7558-9
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Software design of ACES III with the super instruction
architecture, Erik Deumens, Victor F. Lotrich,
Ajith Perera, Mark J. Ponton, Beverly A. Sanders, and
Rodney, J. Bartlett, Wiley Interdisciplinary
Reviews - Computational Molecular Science,
accepted (2011).
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The super instruction architecture: A framework for
high-productivity parallel implementation of coupled-cluster
methods on petascale computers, E. Deumens,
V. F. Lotrich, A. S. Perera, R. J. Bartlett, and
B. A. Sanders, Annual Reports on Compuational
Chemistry, Elsevier, submitted (2011).
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Electronegativity and electron currents in
molecular tunnel junctions I. Yeriskin,
S. McDermott, R.J. Bartlett, G. Fagas and J.C. Greer,
J. Phys. Chem. C 114, 20564-20568 (2010).
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External Coupled-Cluster Perturbation theory:
Description and application to weakly interaction
dimers. Corrections to the Random Phase
approximation., Victor Lotrich and Rodney
Bartlett, J. Chem. Phys.
Talks and publications about ACES III
- ACES 3: Efficient Parallel Implementation of
MBPT(2) and CCSD Energy, Gradient and Hessian
Calculations (PDF),
E. Deumens, at the DoD
User Group Conference 2006 in Denver, CO, June 26-29,
2006.
- ACES III
(PDF),
V. Lotrich, at the
Workshop on
Parallelization of Coupled Cluster Methods in
St. Simon's Island, GA, Feb 23-24, 2008.
- Equation-of-motion coupled cluster study of the
vertical excitation spectra of cytosine adducts
(PDF),
V. Lotrich, at the DoD
User Group Conference 2008 in Seattle, WA, July 14-17,
2008
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Performance benchmark results for ACES III
(PDF),
E. Deumens, at the DoD
User Group Conference 2008 in Seattle, WA, July 14-17,
2008
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ACES III and SIAL: Technologies for petascale computing
in chemistry and materials physics, E. Deumens, at Army
Research Lab, Aberdeen, MD, Nov 14, 2008
(PDF),
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Super Instruction Architecture of a perallel
implementation of coupled cluster theory,
E. Deumens, V. Lotrich, J. M. Ponton, R. J. Bartlett,
B. A. Sanders, at
ACS Salt Lake City, UT, in the "Advancing Computational
Chemistry through High-Performance Computing from the
Workstation to the Petascale and Beyond: Micheal Dewar
Memorial Symposium", Mar 22-24, 2009
(PDF),
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Super Instruction Architecture for perallel
software development,
E. Deumens, V. Lotrich, J. M. Ponton, R. J. Bartlett,
B. A. Sanders, at the DoD
User Group Conference 2009 in San Diego, CA, June 16-18,
2009.
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ACESIII: Parallel implementation of coupled-cluster
methods, a practical perspective,
V. Lotrich, at oak Ridge National Lab, Oak Ridge, TN,
Nov 18, 2009,
(PDF)
Talks and publications about super instruction architecture
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The super instruction processor parallel design pattern for
data and floating point intensive algorithms
(PDF),
V. Lotrich, M. Ponton, L. Wang, A. Yau, N. Flocke, A. Perera,
E. Deumens, R. J. Bartlett, Workshop on Patterns in HPC,
University of Illinois at Urbana-Champaign, May 4-6, 2005,
http://charm.cs.uiuc.edu/patHPC/program.html.
- An Infrastructure for Scalable Parallel Programs for
Computational Chemistry, V. Lotrich, N. Flocke,
M. Ponton, A. Perera, E. Deumens, R. J. Bartlett and B
Sanders,
University of Florida CISE Technical Report REP-2008-463,
2008, (PDF)
- Refactoring a Language for Parallel Computational Chemistry,
B. A. Sanders, E. Deumens, V. Lotrich, M. Ponton,
Second Workshop on Refactoring Tools (WRT'08),
Nashville, Tennessee, Oct. 19-23, 2008 (PDF)