Presentations by David E. Bernholdt

1

David E. Bernholdt, Venkatesh Choppella, Robert J. Harrison, So Hirata, Gerald Baumgartner, J. Ramanujam, Alina Bibireata, Uday Bondhugula, Daniel Cociorva, Xiaoyang Gao, Albert Hartono, Sriram Krishnamoorthy, Sandhya Krishnan, Chi-Chung Lam, Qingda Lu, Russell M. Pitzer, , P. Sadayappan, Alexander Sibiryakov, Marcel Nooijen, and Alexander Auer, Domain-Specific Languages as a Tool for HPC Application Development: Lessons Learned from the Tensor Contraction Engine, invited talk, SIAM Parallel Processing 2008 (SIAM PP08), 2008.

2

David E. Bernholdt, Lois Curfman McInnes, Madhusudhan Govindaraju, Randall Bramley, Gary Kumfert, James A. Kohl, Jarek Nieplocha, Rob Armstrong, Svetlana Shasharina, Alan L. Sussman, Matt Sottile, and Steven G. Parker, Component Technologies for Complex High-Performance Scientific Applications, poster, OASCR Computer Science PI Meeting, 2008.

3

Aniruddha G. Shet, David E. Bernholdt, Wael R. Elwasif, and Robert J. Harrison, Exploring the Programmability of High Level Parallel Languages with a Quantum Chemistry Kernel, seminar, Sandia National Laboratories, Livermore, California, 2007.

4

David E. Bernholdt, The Role of Component Software Technology in Meeting the Challenge of Petascale Scientific Simulation, seminar, PetroBras CENPES (Research Center), 2007.

5

David E. Bernholdt, The Common Component Architecture: Building Frameworks for Computational Science, keynote talk, International Conference on Modeling and Simulation in the Petroleum Industry, 2007.

6

Wael R. Elwasif, Lee A. Berry, Donald B. Batchelor, and David E. Bernholdt, The SWIM Integrated Plasma Simulator, invited talk, International Tokamak Physics Activity (ITPA) Integrated Modeling - A Global Effort (IMAGE) Working Group Spring 2007 Meeting, 2007.

7

Lois Curfman McInnes, Tamara Dahlgren, Jarek Nieplocha, David Bernholdt, Ben Allan, Rob Armstrong, Daniel Chavarria, Wael Elwasif Ian Gorton, Manoj Krishan, Allen Malony, Boyana Norris, Jaideep Ray, and Sameer Shende, Research Initiatives for Plug-and-Play Scientific Computing, poster, Scientific Discovery through Advanced Computing (SciDAC) 2007, 2007.

8

Don Middleton, Dean Williams, Ian Foster, and David E. Bernholdt, The Earth System Grid Center for Enabling Technology (ESG-CET), poster, Scientific Discovery through Advanced Computing (SciDAC) 2007, 2007.

9

David E. Bernholdt, Wael R. Elwasif, Robert J. Harrison, and Aniruddha G. Shet, Programming Models for Sustained Petaflops, invited talk, 2007.

10

Valmor de Almeida, David E. Bernholdt, Doug Dechow, and Wael Elwasif, Integrated Simulation using the Common Component Architecture, poster, Computational Science and Engineering Conference (CESC) 2007, 2007.

11

David E. Bernholdt, Lois Curfman McInnes, Madhusudhan Govindaraju, Randall Bramley, Gary Kumfert, Craig Rasmussen, James A. Kohl, Jarek Nieplocha, Rob Armstrong, Svetlana Shasharina, Alan L. Sussman, and Steven G. Parker, The Center for Technology for Advanced Scientific Component Software, poster, SciDAC Organization Workshop, 2007.

12

Don Middleton, Dean Williams, Ian Foster, and David E. Bernholdt, The Earth System Grid Center for Enabling Technology, poster, SciDAC Organization Workshop, 2007.

13

David E. Bernholdt, The Common Component Architecture:Building Frameworks for Computational Science, invited talk, US-Japan Workshop on Integrated Simulation of Fusion Plasmas, 2007.

14

David E. Bernholdt, Liguo Kong, Marcel Nooijen, and P. Sadayappan, The Tensor Contraction Engine: A Tool for Quantum Chemistry Software Development, invited workshop, 47$^{th}$ Sanibel Symposium, St. Simon's Island, Georgia, 2007.

15

David E. Bernholdt, Wael R. Elwasif, and Robert J. Harrison, What's in it for the Users? Looking Toward the HPCS Languages and Beyond, invited talk, 2006.

16

David E. Bernholdt, The Common Component Architecture: Building Frameworks for Computational Science, invited talk, MODEST-7c: Multi-Scale, Multi-Physics Software Frameworks (in MODEST and Elsewhere), Drexel University, 2006.

17

David E. Bernholdt, Software Architecture for High-Performance Scientific Computing: A Pragmatic Approach, Course (8.5 hours lecture, 3 hours lab), CEA-EDF-INRIA Summer School: Design of High-Performance Scientific Applications, St. Rémy lès Chevreuse, France, 2006.

18

David E. Bernholdt, How we as a community can try to get a richer and more uniform programming environment across the variety of high-end platforms?, panel presentation, SOS9, Davos, Switzerland, 2005.

19

David E. Bernholdt, Innovative Mathematical Methods, Algorithms, and Software Systems, panel presentation, Fall Creek Falls Workshop, Fall Creek Falls State Park, Tennessee, 2004.

20

David E. Bernholdt, Unraveling the CCA Confusion, invited talk, SciDAC Math ISICS PI Meeting, Bodega Bay, California, 2004.

21

David E. Bernholdt, High-Performance Parallel and Distributed Scientific Computing with the Common Component Architecture, keynote address, Programming Grids and Metasystems Workshop (PGaMS), International Conference on Computational Science (ICCS) 2004, Krakow, Poland, 2004.

22

P. Sadayappan, Jarek Nieplocha, and David E. Bernholdt, Raising the Level of Programming Abstraction in Scalable Programming Models, invited talk, Workshop on High Productivity Programming Languages and Models, 2004.

23

David E. Bernholdt, The Tensor Contraction Engine: Automatic Code Generation for Quantum Chemistry Applications, seminar, Innovative Computing Laboratory, University of Tennessee, 2004.

24

David E. Bernholdt, The Future of High-Performance Computational Chemistry Software, invited talk, Systematic Treatment of Electron Correlation, St. Simon's Island, Georgia, 2004.

25

David E. Bernholdt, Hey Buddy, Can You Spare $1.50? or Neat Hardware, Now Whatcha Gonna Do With It?, panel presentation, SOS8, Charleston, South Carolina, 2004.

26

David E. Bernholdt, Enabling Scientific Applications with the Common Component Architecture, talk, SciDAC PI Meeting, Charleston, South Carolina, 2004.

27

Theresa L. Windus, Yuri Alexeev, Carl Fahlstrom, Elizabeth Jurrus, Manojkumar Krishnan, Jarek Nieplocha, Jason Sarich, Steve Benson, Lois Curfmann McInnes, Joseph P. Kenny, Curtis L. Janssen, and David E. Bernholdt, Component-Based Integration of Chemistry and Optimization Packages: Molecular Geometry Optimization, poster, 44$^{th}$ Sanibel Symposium, St. Augustine, Florida, 2004.

28

David E. Bernholdt, Robert C. Armstrong, and Benjamin A. Allan, Managing Complexity in Modern High End Scientific Computing through Component-Based Software Engineering, talk, Workshop on Productivity and Performance in High-End Computing (P-PHEC 2004), Madrid, Spain, 2004.

29

David E. Bernholdt, Improving Productivity of Computational Scientists, seminar, Dept. of Mathematics and Computer Science, Emory University, Atlanta, Georgia, 2004.

30

David E. Bernholdt, Enabling Scientific Applications with the Common Component Architecture, talk, SciDAC booth, SC2003 Exhibit Hall, Phoenix, Arizona, 2003.

31

David E. Bernholdt, Alexander Auer, Gerald Baumgartner, Alina Bibireata, Venkatesh Choppella, Daniel Cociorva, Xiaoyang Gao, Robert J. Harrison, So Hirata, Sriram Krishnamoorthy, Sandhya Krishnan, Chi-Chung Lam, Qingda Lu, Marcel Nooijen, Russell M. Pitzer, J. Ramanujam, P. Sadayappan, and James B. White III Alexander Sibiryakov, A High-Level Approach to the Synthesis of High-Performance Codes for Quantum Chemistry, poster, Los Alamos Computer Science Institute Symposium (LACSI), 2003.

32

David E. Bernholdt, The Earth System Grid and other Initiatives from the SciDAC Program, invited talk, Neutron Science Software Initiative Workshop, Oak Ridge, Tennessee, 2003.

33

David E. Bernholdt, Components for Scientific Computing: An Introduction to the Common Component Architecture, seminar, Princeton Plasma Physics Laboratory, Princeton, New Jersey, 2003.

34

David E. Bernholdt, Alexander Auer, Gerald Baumgartner, Alina Bibireata, Venkatesh Choppella, Daniel Cociorva, Xiaoyang Gao, Robert J. Harrison, So Hirata, Sriram Krishnamoorthy, Sandhya Krishnan, Chi-Chung Lam, Qingda Lu, Marcel Nooijen, Russell M. Pitzer, J. Ramanujam, P. Sadayappan, and Alexander Sibiryakov, Synthesizing Highly Optimized Code for Correlated Electronic Structure Calculations, talk, 226th ACS National Meeting, New York, NY, 2003.

35

David E. Bernholdt, CCA: Components for High Performance Computing, seminar, School of Computing, University of Utah, Salt Lake City, Utah, 2003.

36

David E. Bernholdt, Dan Katz, Gary Kumfert, Jay Larson, and Alan Sussman, The Common Component Architecture as a Foundation for Domain-Specific Computational Frameworks, invited talk, Joint SWMF-ESMF Interoperability and Model Coupling Workshop, University of Michigan, Ann Arbor, Michigan, 2003.

37

David E. Bernholdt, Venkatesh Choppella, David Dean, Robert Harrison, Thomas Papenbrock, Michael Strayer, Trey White, So Hirata, Gerald Baumgartner, Danial Cociorva, Russell Pitzer, P. Sadayappan, J. Ramanujam, Marcel Nooijen, and Alexander Auer, A High-Level Approach to the Synthesis of High-Performance Codes for Quantum Chemistry, invited talk, University of Tennessee Chemical Physics Workshop, Knoxville, Tennessee, 2003.

38

David E. Bernholdt, Venkatesh Choppella, David Dean, Robert Harrison, Thomas Papenbrock, Michael Strayer, Trey White, So Hirata, Gerald Baumgartner, Danial Cociorva, Russell Pitzer, P. Sadayappan, J. Ramanujam, Marcel Nooijen, and Alexander Auer, A High-Level Approach to the Synthesis of High-Performance Codes for Quantum Chemistry, talk, SIAM Computational Science and Engineering '03, San Diego, California, 2003.

39

David E. Bernholdt, Components for Scientific Computing: An Introduction, talk, SIAM Computational Science and Engineering '03, San Diego, California, 2003.

40

David E. Bernholdt, An Update on the Common Component Architecture, invited talk, Terascale Supernova Initiative Collaboration Meeting, Miami, Florida, 2003.

41

David E. Bernholdt, High-Performance Scientific Software Development: Two Glimpses into the Future, seminar, Quantum Theory Project, University of Florida, Gainesville, Florida, 2003.

42

David E. Bernholdt, The Common Component Architecture, invited talk, High Productivity Computing Systems Workshop on Software Productivity, Arlington, Virginia, 2003.

43

David E. Bernholdt, Wael R. Elwasif, and James A. Kohl, Communication Infrastructure in High-Performance Component-Based Scientific Computing, talk, 9th EuroPVM/MPI, Linz, Austria, 2002.

44

David E. Bernholdt, Wael R. Elwasif, James A. Kohl, and Thomas G. W. Epperly, A Component Architecture for High-Performance Computing, talk, CCA Forum Summer Meeting, Argonne, Illinois, 2002.

45

David E. Bernholdt, Wael R. Elwasif, James A. Kohl, and Thomas G. W. Epperly, A Component Architecture for High-Performance Computing, invited talk, Workshop in Performance Optimization via High-Level Languages and Libraries, New York, New York, 2002.

46

David E. Bernholdt, A Very Brief Introduction to the Common Component Architecture, invited talk, Earth System Modeling Framework Project Meeting, Greenbelt, Maryland, 2002.

47

David E. Bernholdt, Component-Based Software for High-Performance Computing: An Introduction to the Common Component Architecture, seminar, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 2002.

48

David E. Bernholdt, A Brief Introduction to the Common Component Architecture, invited talk, Terascale Supernova Initiative Collaboration Meeting, Dallas, Texas, 2002.

49

David E. Bernholdt, Component-Based Software for High-Performance Computing: An Introduction to the Common Component Architecture, seminar, Pacific Northwest National Laboratory, Richland, Washington, 2001.

50

David E. Bernholdt, Component-Based Software for High-Performance Computing: An Introduction to the Common Component Architecture, talk, National Center for Atmospheric Research, Boulder, Colorado, 2001.

51

David E. Bernholdt, Progress on "Standard" Interfaces for Regular Data, talk, Common Component Architecture Forum, Nappa, California, 2001.

52

David E. Bernholdt, Component-Based Software Development for High Performance Computing, invited talk, Developing a Toolset for First Principles Electronic Structure Methods Workshop, Oak Ridge, Tennessee, 2001.

53

David E. Bernholdt, The Global Array Programming Model, talk, Common Component Architecture Forum, Portsmouth, Virginia, 2001.

54

David E. Bernholdt, The Common Component Architecture: Status and Plans, invited talk, Accelerated Climate Prediction Initiative Workshop, Oak Ridge, Tennessee, 2001.

55

David E. Bernholdt, An Introduction to NWChem, invited talk Computational Nanoscience at the Terascale project meeting, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 2000.

56

David E. Bernholdt, High Performance Computational Chemistry: Present and Future, seminar, Computational Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, 2000.

57

David E. Bernholdt, High Performance Computational Chemistry: Present and Future, seminar, Innovative Computing Laboratory, Dept. of Computer Science, University of Tennessee, Knoxville, Tennessee, 2000.

58

David E. Bernholdt, Parallel Computing in Quantum Chemistry, guest lecturer (3 hrs) in course CPS 615 "Computational Science for Simulation Applications", Syracuse University, Syracuse, New York, 2000.

59

David E. Bernholdt, The Global Array Parallel Programming Model, seminar, Dept. of Electrical Engineering and Computer Science, Syracuse University, Syracuse, New York, 2000.

60

David E. Bernholdt, High Performance Computational Chemistry: Present and Future, seminar, Dept. of Electrical Engineering and Computer Science, Syracuse University, Syracuse, New York, 2000.

61

David E. Bernholdt, Parallel RI-MP2 Energies and Gradients: Implementation and Applications, talk, 52$^{nd}$ International Symposium on Molecular Spectroscopy, Columbus, Ohio, 1999.

62

David E. Bernholdt, ``Fast'' Methods for Correlated Electronic Structure Calculations: The RI-MP2 Approach, seminar, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington, 1999.

63

David E. Bernholdt, Towards Scalable Quantum Chemistry, seminar, Scalable Computing Laboratory, Ames Lab, Ames, Iowa, 1999.

64

David E. Bernholdt, Parallel RI-MP2 Energies and Gradients: Implementation and Applications, poster, 39$^{th}$ Sanibel Symposium, St. Augustine, Florida, 1999.

65

David E. Bernholdt, Object Oriented Methods Without Object Oriented Languages: Can Intermediate Approaches Facilitate the Adoption of Object Oriented Methods in the Research Community?, talk, SIAM Workshop on Object Oriented Methods for Inter-operable Scientific and Engineering Computing, Yorktown Heights, New York, 1998.

66

David E. Bernholdt, The CSIR Web Service - Making it Easier to Find the Software and Information You Need, talk, Chemistry and the Internet, Irvine, California, 1998.

67

David E. Bernholdt, The RI-MP2 Method for Large-Scale Correlated Electronic Structure Calculations on Parallel Computers, talk, 215$^{th}$ American Chemical Society National Meeting, Dallas, Texas, 1998.

68

David E. Bernholdt, The CSIR Web Service - Making it Easier to Find the Software and Information You Need, poster, 9$^{th}$ International Congress of Quantum Chemistry, Atlanta, Georgia, 1997.

69

David E. Bernholdt, The RI-MP2 Method: An Approach for Large-Scale Calculations on Parallel Computers, poster, 9$^{th}$ International Congress of Quantum Chemistry, Atlanta, Georgia, 1997.

70

David E. Bernholdt, Ask NPAC About Chemistry - An Information Resource for the Chemistry Community, poster, 213$^{th}$ American Chemical Society National Meeting, San Francisco, California, 1997.

71

David E. Bernholdt, The RI-MP2 Method: An Approach for Large-Scale Calculations on Parallel Computers, talk, 213$^{th}$ American Chemical Society National Meeting, San Francisco, California, 1997.

72

David E. Bernholdt, Large-Scale Electronic Structure Calculations on Parallel Computers, invited talk, Workshop on High Performance Computational Chemistry, Centre Européen de Calcul Atomique et Moléculaire, Lyon, France, 1996.

73

David E. Bernholdt and Robert J. Harrison, Large-Scale Correlated Electronic Structure Calculations: The MBPT(2) Method, poster, American Conference on Theoretical Chemistry, Park City, Utah, 1996.

74

David E. Bernholdt, Parallel Computational Chemistry Made Easier, invited talk, 79$^{th}$ Canadian Society for Chemistry Conference and Exhibition, St. John's, Newfoundland, 1996.

75

David E. Bernholdt and Robert J. Harrison, Large-Scale Correlated Electronic Structure Calculations: The RI-MP2 Method on Parallel Computers, poster, 36$^{th}$ Sanibel Symposium, St. Augustine, Florida, 1996.

76

David E. Bernholdt, Parallel Computing and Quantum Chemistry, seminar, Department of Chemistry, Syracuse University, New York, 1996.

77

David E. Bernholdt, Parallel Computing and Quantum Chemistry, seminar, Department of Chemistry, Binghamton University (SUNY), New York, 1995.

78

David E. Bernholdt and Robert J. Harrison, Large-Scale Correlated Electronic Structure Calculations: The RI-MP2 Method on Parallel Computers, poster, High Performance Computational Chemistry Workshop, Pleasanton, California, 1995.

79

David E. Bernholdt, Parallel Quantum Chemistry Made Easier, seminar, Cornell Theory Center, Ithaca, New York, 1995.

80

David E. Bernholdt, Pushing the Boundaries of Quantum Chemistry with Parallel Computing, seminar, Northeast Parallel Architectures Center, Syracuse University, Syracuse, New York, 1995.

81

David E. Bernholdt and John B. Nicholas, A Theoretical GIAO Study of NMR Shielding Using Correlation Consistent Basis Sets, poster, 209$^{th}$ American Chemical Society National Meeting, Anaheim, California, 1995.

82

David E. Bernholdt and Robert J. Harrison, Large-Scale Correlated Electronic Structure Calculations: The MBPT(2) Method, talk, 209$^{th}$ American Chemical Society National Meeting, Anaheim, California, 1995.

83

David E. Bernholdt and John B. Nicholas, A Theoretical GIAO Study of NMR Shielding Using Correlation Consistent Basis Sets, poster, 35$^{th}$ Sanibel Symposium, St. Augustine, Florida, 1995.

84

David E. Bernholdt, Parallel Quantum Chemistry Made Easier: The Development of NWCHEM, invited talk, 35$^{th}$ Sanibel Symposium, St. Augustine, Florida, 1995.

85

David E. Bernholdt, Pushing the Boundaries of Quantum Chemistry with Parallel Computing, seminar, Departments of Physics and Chemistry, Université de Sherbrooke, Quebec, 1994.

86

David E. Bernholdt, Pushing the Boundaries of Quantum Chemistry with Parallel Computing, seminar, Department of Chemistry, University of Tennessee, Knowville, Tennessee, 1994.

87

David E. Bernholdt, Robert J. Harrison, and Adrian T. Wong, Scalable Parallel Electronic Structure Algorithms, talk, 15$^{th}$ West Coast Theoretical Chemistry Conference, Sandia National Laboratory, Livermore, California, 1994.

88

David E. Bernholdt and Robert J. Harrison, Distributed Data Parallel MBPT(2): Implementation and Performance, poster, 34$^{th}$ Sanibel Symposia, Ponte Vedra Beach, Florida, 1994.

89

David E. Bernholdt and Rodney J. Bartlett, Theoretical Studies of Small Carbon Clusters, seminar, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, Washington, 1992.

90

David E. Bernholdt and Rodney J. Bartlett, Not All Carbon Clusters Have Sixty Atoms: Recent Results on $C_5^+$, poster, 32$^{th}$ Sanibel Symposia, St. Augustine, Florida, 1992.

91

David E. Bernholdt, John D. Watts, Ivan Cernusak, Rodney J. Bartlett, and George F. Adams, Theoretical Studies of Carbon Clusters, poster, 30$^{th}$ Sanibel Symposia, St. Augustine, Florida, 1990.

92

John F. Stanton and David E. Bernholdt, An Empirically Adjusted Newton-Raphson Algorithm for Finding Local Minima on Molecular Potential Energy Surfaces, poster, 29$^{th}$ Sanibel Symposia, St. Augustine, Florida, 1989.

93

David E. Bernholdt, David H. Magers, and Rodney J. Bartlett, Stability and Properties of C$_4$ Isomers, poster, 28$^{th}$ Sanibel Symposia, Marineland, Florida, 1988.

94

David E. Bernholdt, David H. Magers, and Rodney J. Bartlett, Stability of C$_4$ Isomers, poster, Gordon Research Conference on Metal and Semiconductor Clusters, Holderness School, Plymouth, New Hampshire, 1987.

95

David Bernholdt, Shi-yi Liu, and Clifford E. Dykstra, An Ab Initio Study of the HF-H$_2$ Complex, poster, 19$^{th}$ Midwest Theoretical Chemistry Conference, Bloomington, Indiana, 1986.