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Computational Materials Science and Engineering

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Parallel Algorithms in Computational Science and Engineering

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Abstract

Computational methods in materials science have made huge strides in recent years and parallel computing methodologies have played a major role in enabling such a progress. The goal of this chapter is to discuss the current state of the art in computational materials science as it stands today, illustrating advances in the development of parallel algorithms and the impact such algorithms have had in the area. The paper is intended to be accessible to a diverse scientific computing audience. The focus of the paper will be the Density Functional Theory methodology and the solution of the eigenvalue problems that are encountered in solving the resulting equations.

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Acknowledgements

The work of the author “Eric Polizzi” was supported by NSF awards CCF-1510010 and SI2-SSE-1739423. The work of the author “Yousef Saad” was supported by NSF award CCF-1505970.

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Authors and Affiliations

  1. Department of Electrical and Computer Engineering, University of Massachusetts at Amherst, Amherst, MA, USA

    Eric Polizzi

  2. Department of Mathematics and Statistics, University of Massachusetts at Amherst, Amherst, MA, USA

    Eric Polizzi

  3. Department of Computer Science and Engineering, University of Minnesota, Minneapolis, MN, USA

    Yousef Saad

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  1. Eric Polizzi
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Correspondence to Eric Polizzi .

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Editors and Affiliations

  1. Purdue University, West Lafayette, IN, USA

    Ananth Grama

  2. Purdue University, West Lafayette, IN, USA

    Ahmed H. Sameh

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Polizzi, E., Saad, Y. (2020). Computational Materials Science and Engineering. In: Grama, A., Sameh, A. (eds) Parallel Algorithms in Computational Science and Engineering. Modeling and Simulation in Science, Engineering and Technology. Birkhäuser, Cham. https://doi.org/10.1007/978-3-030-43736-7_5

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