First principles molecular dynamics of heterogenous materials

COFFEE_KLATCH · Invited

Abstract

The development of accurate and efficient computational frameworks to predict multiple properties of heterogeneous systems is crucial to building a robust strategy for the scientific design of novel materials. I will present some progress in developing first principles methods for the calculation of spectroscopic and transport properties of heterogeneous materials, by coupling ab initio molecular dynamics with many body perturbation theory calculations. I will discuss their application to specific systems, e.g. materials for solar energy conversion and defective solids for quantum information 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