ACES: Advanced Concepts in Electronic Structure


  1. 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)
  2. 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)
  3. 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)
  4. 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)
  5. 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).
  6. 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
  7. 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).
  8. 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
  9. 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).
  10. 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).
  11. 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).
  12. 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

  1. 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.
  2. ACES III (PDF), V. Lotrich, at the Workshop on Parallelization of Coupled Cluster Methods in St. Simon's Island, GA, Feb 23-24, 2008.
  3. 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
  4. Performance benchmark results for ACES III (PDF), E. Deumens, at the DoD User Group Conference 2008 in Seattle, WA, July 14-17, 2008
  5. 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),
  6. 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),
  7. 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.
  8. 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

  1. 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,
  2. 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)
  3. 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)