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).

*Supported by the Midwest Integrated Center for Computational Materials (MICCoM) as part of the Computational Materials Sciences Program funded by DOE/BES

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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