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Finite temperature electronic properties of diamond-like carbon materials

ORAL

Abstract

Accurate calculations of electron-phonon coupling are essential to predict the finite temperature (T) properties of materials and molecules with light atoms. We present an approach to compute electron-phonon coupling where the electronic structure is treated from first principles, e.g. at the DFT level of theory, and nuclear quantum effects are incorporated using either path-integral molecular dynamics or molecular dynamics with a quantum thermostat [1]. In particular, we carried out simulations for diamond, diamondoids, and amorphous carbon by coupling the first-principle molecular dynamics code Qbox (http://qboxcode.org) with i-PI (http://ipi-code.org), a path integral simulation package. We illustrate the role of anharmonicity and disorder in determining electron-phonon coupling, and we compare the zero-temperature limit of our simulations with the results recently reported at T=0 [2].
[1] M. Ceriotti, G. Bussi, and M. Parrinello, Phys. Rev. Lett., 103, 030603 (2009).
[2] R.McAvoy, M. Govoni, and G. Galli, J. Chem. Theory Comput, 14, 6269 (2018).

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Presenters

  • Arpan Kundu

    Pritzker School of Molecular Engineering, The University of Chicago

Authors

  • Arpan Kundu

    Pritzker School of Molecular Engineering, The University of Chicago

  • Marco Govoni

    Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Argonne National Laboratory, Materials Science Division, Argonne National Laboratory

  • Michele Ceriotti

    Ecole polytechnique federale de Lausanne, Ecole Polytechnique Federale de Lausanne, Institute of Materials, Swiss Federal Institute of Technology in Lausanne (EPFL), Switzerland, École Polytechnique Federale de Lausanne, Laboratory of Computational Science and Modeling, Institut des Matériaux, École Polytechnique Fédérale de Lausanne

  • Francois Gygi

    University of California Davis, University of California, Davis

  • Giulia Galli

    The University of Chicago, Pritzker School of Molecular Engineering, The University of Chicago, Pritzker School of Molecular Engineering, University of Chicago, University of Chicago, Department of Chemistry, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory