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High Performance Computing in Science and Engineering ‘13 pp 219–230Cite as

Efficient Calculation of Multi-dimensional Potential Energy Surfaces of Molecules and Molecular Clusters

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Abstract

Highly accurate multi-dimensional potential energy surfaces have been computed in a fully automated fashion using newly implemented grid computing capabilities, which allow for the use of an unlimited number of cores. This new feature, which has been interfaced to our potential energy surface generator, allows for the accurate investigation of molecular systems, which are significantly larger than reported in the recent literature. Multi-dimensional potential energy surfaces at the coupled-cluster level were generated for systems of up to 16 atoms, which were used to compute accurate anharmonic vibrational spectra, which can directly be compared with experimental data.

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Acknowledgements

The authors like to thank the German Research Foundation (DFG) for financial support of the project within the Cluster of Excellence in Simulation Technology (EXC 310/1).

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Authors and Affiliations

  1. Institute of Theoretical Chemistry, University of Stuttgart, Pfaffenwaldring 55, 70569, Stuttgart, Germany

    Michael Neff, Dominik Oschetzki & Guntram Rauhut

  2. High Performance Computing Center Stuttgart (HLRS), Nobelstr. 19, 70569, Stuttgart, Germany

    Yuriy Yudin, Yevgen Dorozhko, Natalia Currle-Linde & Michael Resch

Authors
  1. Michael Neff
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  2. Dominik Oschetzki
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  3. Yuriy Yudin
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  4. Yevgen Dorozhko
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  5. Natalia Currle-Linde
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  6. Michael Resch
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  7. Guntram Rauhut
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Corresponding author

Correspondence to Guntram Rauhut .

Editor information

Editors and Affiliations

  1. Zentrum für Informationsdienste und Hochleistungsrechnen (ZIH), Technische Universität Dresden, Dresden, Germany

    Wolfgang E. Nagel

  2. Abteilung für Angewandte Mathematik, Universität Freiburg, Freiburg, Germany

    Dietmar H. Kröner

  3. Höchstleistungsrechenzentrum Stuttgart (HLRS), Universität Stuttgart, Stuttgart, Germany

    Michael M. Resch

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© 2013 Springer International Publishing Switzerland

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Neff, M. et al. (2013). Efficient Calculation of Multi-dimensional Potential Energy Surfaces of Molecules and Molecular Clusters. In: Nagel, W., Kröner, D., Resch, M. (eds) High Performance Computing in Science and Engineering ‘13. Springer, Cham. https://doi.org/10.1007/978-3-319-02165-2_16

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