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Quantum-Based Molecular Dynamics Simulations with Applications to Industrial Problems

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Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 284))

Abstract

In this chapter we describe a method that combines three different approaches to achieve practical, large-scale, quantum-based, Born-Oppenheimer molecular dynamics simulations. This particular combination of methods provides a very powerful and unified framework to next-generation quantum molecular dynamics simulations that can be applied to problems of industrial interest.

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Acknowledgements

This review was partly supported by the Exascale Computing Project (17-SC-20-SC), a collaborative effort of two US Department of Energy organizations (Office of Science and the National Nuclear Security Administration) and by the Laboratory Directed Research and Development program at Los Alamos National Laboratory. This work was also partly funded by a Cooperative Research and Development Agreement with Mars, Inc (LA16C10763). A.M.N.N. was supported by the Department of Energy, Office of Basic Energy Sciences (LANL2014E8AN). We are thankful to Dr. I. Matanovic from the University of New Mexico, Chemical & Biological Engineering Department, for providing information about fuel cell catalysts.

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Authors and Affiliations

  1. Theoretical Division, Los Alamos National Laboratory, Mail Stop B210, Los Alamos, NM, 87545, USA

    Christian F. A. Negre & Anders M. N. Niklasson

  2. Theory, Simulation and Computation Directorate, Los Alamos National Laboratory, Mail Stop B210, Los Alamos, NM, 87545, USA

    Antonio Redondo

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  1. Christian F. A. Negre
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  2. Anders M. N. Niklasson
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  1. School of Engineering and Applied Sciences, Harvard University, Cambridge, MA, USA

    Sadasivan Shankar

  2. Center for Computing Research, Sandia National Labs, Albuquerque, NM, USA

    Richard Muller

  3. Department of Chemistry, University of Washington, Seattle, WA, USA

    Thom Dunning

  4. Department of Chemistry, University of Hong Kong, Hong Kong, Hong Kong

    Guan Hua Chen

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Negre, C.F.A., Niklasson, A.M.N., Redondo, A. (2021). Quantum-Based Molecular Dynamics Simulations with Applications to Industrial Problems. In: Shankar, S., Muller, R., Dunning, T., Chen, G.H. (eds) Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science, vol 284. Springer, Cham. https://doi.org/10.1007/978-3-030-18778-1_15

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