Predicting materials for sustainable energy sources: The key role of density functional theory

COFFEE_KLATCH · Invited

Abstract

Climate change and the related need for sustainable energy sources replacing fossil fuels are pressing societal problems. The development of advanced materials is widely recognized as one of the key elements for new technologies that are required to achieve a sustainable environment and provide clean and adequate energy for our planet. We discuss the key role played by Density Functional Theory, and its implementations in high performance computer codes, in understanding, predicting and designing materials for energy applications.

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Authors

  • Giulia Galli

    Univ of Chicago and Argonne National Laboratory, Univ of Chicago, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago; Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne Natl Lab, Institute for Molecular Engineering, University of Chicago; Materials Science Division, Argonne National Laboratory, Institute for Molecular Engineering, University of Chicago, Chicago, IL 60637 and Materials Science Division, Argonne National Laboratory, Lemont, IL, Institute for Molecular Engineering, University of Chicago and Argonne Natl Lab, University of Chicago, Chicago, IL 60637, USA, The University of Chicago, Institute for Molecular Engineering and Argonne National Laboratory, Argonne National Laboratory and University of Chicago, Institute for Molecular Engineering, University of Chicago and Materials Science Division, Argonne National Laboratory, University of Chicago, The University of Chicago, University of Chicago and Argonne National Laboratory