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Computational modeling of extended systems

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Abstract

Advancements in computing architecture and in theoretical techniques allow for the modeling of complex, extended systems. This section of the 50th anniversary issue of Theoretical Chemistry Accounts highlights modeling work performed on nanostructured systems and underscores the enormous potential for synergy between theory and experiment in modern nanoscience.

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Notes

  1. Professor Grein is now a retired (but still active) professor of theoretical chemistry at the University of New Brunswick (Fredericton). He was invited to contribute to the first issue of Theoretica Chimica Acta by his PhD supervisor, Hermann Hartmann, who started the journal.

  2. For example, the computational infrastructure at the National Institute for Nanotechnology consists of 1140 conventional CPU-cores with 32 GPU nodes housed in four interconnected racks. Each rack has wheels (for mobility), and the entire system weighs about 11 times more than the LGP-30.

  3. The Theoretical and Computational Biophysics Group at the University of Illinois at Urbana-Champaign has developed a version of NAMD, a classical molecular dynamics package, to take good advantage of GPUs to accelerate certain part of the program.

  4. http://www.wtec.org/nano2/Nanotechnology_Research_Directions_to_2020/chapter01.pdf. Accessed 22 July 2011. This National Science Foundation sponsored report to the World Technology Evaluation Center (http://www.wtec.org/nano2) was published by Springer in 2010. It highlights the achievements made in nanoscience between 2000 and 2010 and describes the role that theory, modeling and simulation will play in the next decade.

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Acknowledgments

I would like to thank Professor Don Truhlar for the kind invitation to take part in the occasion of TCA’s 50th anniversary and Manuel Smeu and Professors Jeffrey Reimers, Irina Paci, and Hong Guo for their contributions to this special event. The participation of several reviewers is also gratefully acknowledged.

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Authors and Affiliations

  1. National Institute for Nanotechnology, 11421 Saskatchewan Drive, Edmonton, AB, T6G 2M9, Canada

    Gino A. DiLabio

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  1. Gino A. DiLabio
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Correspondence to Gino A. DiLabio.

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Published as part of the special collection of articles celebrating the 50th anniversary of Theoretical Chemistry Accounts/Theoretica Chimica Acta.

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DiLabio, G.A. Computational modeling of extended systems. Theor Chem Acc 131, 1067 (2012). https://doi.org/10.1007/s00214-011-1067-9

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