Excellence in Computer Simulation

By Mark Lundstrom1; Jeffrey B. Neaton2; Jeffrey C Grossman3

1. Purdue University 2. Lawrence Berkeley National Laboratory 3. Massachusetts Institute of Technology

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Abstract

Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology development and manufacturing. The successes of computational science and engineering (CSE) over the past two-three decades have been substantial, but at the beginning of a new century, it is useful to reflect on what has been accomplished, on how computational science and engineering are evolving, and on how we can be even more successful in the future. A conversation along these lines has already begun. For example, Leo Kadanoff has encouraged computational experts to move beyond simply verifying experiments and play a more assertive role in leading science [1]. Greg Wilson argues that computational scientists don’t follow practices of documentation and preservation of data that experimentalists expect of themselves [2]. Douglass Post and Lawrence Votta assert that computational science needs a new paradigm [3], and Bradley Shadwick argues that computational science should not be regarded as a third branch of science at all [4]. The objective of this forum was to simply to begin a discussion along these lines within the Network for Computational Nanotechnology (NCN), as we begin to chart our long-term future. It was also an opportunity for NCN students to think about how to prepare themselves for careers in CSE. By posting the presentations on the nanoHUB, we also hope to spark a discussion within the broader community of computational experts and others.

Excellence in Computer Simulation brought together experts who have made strong contributions to CSE and thought deeply about the field. The one-day event consisted of individual talks followed by short discussions. Each presentation was recorded for dissemination on the nanoHUB to provide a resource for students preparing for careers in science and engineering and to simulate a broader discussion within the NCN and across the national and international research community.

Final Agenda (.pdf)

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Sponsored by

The Network for Computational Nanotechnology (NCN)
The Center of Integrated Nanomechanical Systems (COINS)
The Molecular Foundry at Lawrence Berkeley National Lab

Cite this work

Researchers should cite this work as follows:

  • Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman (2007), "Excellence in Computer Simulation," https://nanohub.org/resources/3617.

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Time

Location

Bancroft Hotel, University of California at Berkeley, Berkeley, CA

Tags

  1. chemistry
  2. computational chemistry
  3. computational electronics
  4. computational materials science
  5. computational science/engineering
  6. cyberinfrastructure
  7. e-science
  8. high performance computing (HPC)
  9. NCN Group - Simulation and Computational Science
  10. research seminar
  11. science gateways
  12. scientific computing
  13. service oriented science
  14. Simulation
  15. software development

In This Workshop

  1. The Good the Bad and the Awful: Scientific Simulation and Prediction

    5.0 out of 5 stars 

    Online Presentations | 19 Dec 2007 | Contributor(s): Leo P. Kadanoff

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  2. Computational Science: An Engineering Perspective

    0.0 out of 5 stars 

    Online Presentations | 19 Dec 2007 | Contributor(s): James D. Plummer

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  3. Computational and Nano-Sciences: Shared burdens and opportunities

    0.0 out of 5 stars 

    Online Presentations | 19 Dec 2007 | Contributor(s): Norman Chonacky

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  4. An Experimentalists’ Perspective

    0.0 out of 5 stars 

    Online Presentations | 19 Dec 2007 | Contributor(s): Arunava Majumdar

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  5. Computational Modeling: Experience from my Bell Lab Days

    5.0 out of 5 stars 

    Online Presentations | 19 Dec 2007 | Contributor(s): Muhammad A. Alam

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  6. TCAD Revisited, 2007: An Engineer’s Point of View

    5.0 out of 5 stars 

    Online Presentations | 19 Dec 2007 | Contributor(s): Constantin Bulucea

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  7. Scaling Simulation Impact

    0.0 out of 5 stars 

    Online Presentations | 20 Dec 2007 | Contributor(s): Ian Foster

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  8. Computational Mathematics: Role, Impact, Challenges

    0.0 out of 5 stars 

    Online Presentations | 20 Dec 2007 | Contributor(s): Juan C. Meza

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  9. Challenges and Strategies for High End Computing

    0.0 out of 5 stars 

    Online Presentations | 20 Dec 2007 | Contributor(s): Katherine A. Yelick

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  10. NanoElectronic MOdeling: NEMO

    0.0 out of 5 stars 

    Online Presentations | 20 Dec 2007 | Contributor(s): Gerhard Klimeck

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.Novel nanoelectronic devices such as quantum dots, nanowires, and ultra-scaled...

  11. Can numerical “experiments” INSPIRE physical experiments?

    0.0 out of 5 stars 

    Online Presentations | 20 Dec 2007 | Contributor(s): Supriyo Datta

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  12. Excellence in Computer Simulation: Computational Materials

    0.0 out of 5 stars 

    Online Presentations | 20 Dec 2007 | Contributor(s): Eric Schwegler

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  13. Perspectives on Computational Quantum Chemistry

    0.0 out of 5 stars 

    Online Presentations | 20 Dec 2007 | Contributor(s): Martin P. Head-Gordon

    This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.

  14. Session 1: Discussion

    0.0 out of 5 stars 

    Online Presentations | 19 Dec 2007

    Discussion led by Mark Lundstrom, Purdue University.

  15. Session 3: Discussion

    0.0 out of 5 stars 

    Online Presentations | 20 Dec 2007

    Discussion led by Jim Demmel, University of California at Berkeley.

  16. Session 4: Discussion

    0.0 out of 5 stars 

    Online Presentations | 20 Dec 2007

    Discussion led by Mark Allendorf, Sandia National Laboratory.

  17. Opening Remarks: Excellence in Computer Simulation

    0.0 out of 5 stars 

    Online Presentations | 03 Jan 2008 | Contributor(s): Mark Lundstrom

    Opening remarks for the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.