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An Interface to Quantum ESPRESSO

  • Conference paper
Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015)

Abstract

Our project aims at providing the materials engineering fraternity with a simple and effective interface using ipython to operate Quantum ESPRESSO (QE), an open source code for materials simulation. QE is a first principles code using density functional theory, plane waves and pseudo potentials; it has ability to predict material properties. Ipython notebook interface uses the scope of the following libraries; Atomic Simulation Environment (ASE), matplotlib, scipy, numpy, pyspglib, elastic and newly developed library: QE-nipy-advanced to predict the properties. QE-nipy-advanced is the latest version of QE-nipy. The latest version incorporates features that can take care of all the input parameters supported by PWscf and PHonon packages of Quantum ESPRESSO. Thermo-mechanical properties of some nuclear materials with different magnetic and metallic behavior has been studied using the QE-nipy-advanced, but in here we demonstrate the thermo-mechanical properties of non-magnetic insulator like silicon carbide and thoria, which are materials for future nuclear reactor applications.

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Author information

Authors and Affiliations

  1. Department of Mechanical Engineering, University of Saskatchewan, Canada

    Linu Malakkal, Ravi Kiran Siripurapu & Jerzy A. Szpunar

  2. Department of Physics and Engineering Physics, University of Saskatchewan, Canada

    Barbara Szpunar

  3. Information and communications technology, research computing, University of Saskatchewan, Canada

    Juan Carlos Zuniga

Authors
  1. Linu Malakkal
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  2. Barbara Szpunar
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  3. Juan Carlos Zuniga
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  4. Ravi Kiran Siripurapu
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  5. Jerzy A. Szpunar
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Editor information

Editors and Affiliations

  1. Department of Materials Engineering, The University of British Columbia, Canada

    Warren Poole (Head) (Head)

  2. Boeing, USA

    Steve Christensen

  3. Indian Institute of Technology, Madras, India

    Surya R. Kalidindi M.S., Ph.D. (earned a B.Tech. in Civil Engineering) (earned a B.Tech. in Civil Engineering)

  4. Case Western Reserve University, USA

    Surya R. Kalidindi M.S., Ph.D. (earned a B.Tech. in Civil Engineering) (earned a B.Tech. in Civil Engineering)

  5. Mechanical Engineering, Massachusetts Institute of Technology, USA

    Surya R. Kalidindi M.S., Ph.D. (earned a B.Tech. in Civil Engineering) (earned a B.Tech. in Civil Engineering)

  6. The Ohio State University (OSU), Columbus, OH, USA

    Alan Luo (Professor of Materials Science and Engineering and Professor of Integrated Systems Engineering (Manufacturing) (Professor of Materials Science and Engineering and Professor of Integrated Systems Engineering (Manufacturing)

  7. Sandia National Laboratories in Albuquerque, New Mexico, USA

    Jonathan D. Madison Ph.D. (Senior Member of Technical Staff) (Senior Member of Technical Staff)

  8. Max-Planck Institut für Eisenforschung, Düsseldorf, Germany

    Dierk Raabe (Chief Executive, Professor) (Chief Executive, Professor)

  9. RWTH Aachen University, Germany

    Dierk Raabe (Chief Executive, Professor) (Chief Executive, Professor)

  10. Pacific Northwest National Laboratory, Richland, Washington, USA

    Xin Sun (Laboratory Fellow and the Technical Group Leader for the Computational Engineering Group) (Laboratory Fellow and the Technical Group Leader for the Computational Engineering Group)

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© 2015 TMS (The Minerals, Metals & Materials Society)

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Malakkal, L., Szpunar, B., Zuniga, J.C., Siripurapu, R.K., Szpunar, J.A. (2015). An Interface to Quantum ESPRESSO. In: Poole, W., et al. Proceedings of the 3rd World Congress on Integrated Computational Materials Engineering (ICME 2015). Springer, Cham. https://doi.org/10.1007/978-3-319-48170-8_19

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