Finite temperature electronic properties of diamond and diamondoids

ORAL

Abstract

Accurate calculations of electron-phonon coupling are essential to predict the finite temperature (T) properties of materials and molecules, especially those containing light-atoms. We present an approach to compute electron-phonon coupling which treats the motion of ions quantum mechanically, through the use of path-integral calculations, and the electronic states at the DFT or many-body-perturbation theory (MBPT) level. In particular, we carried out simulations for diamond and diamondoids by coupling the first-principle molecular dynamics code Qbox (http://qboxcode.org) with i-PI (http://ipi-code.org), a path integral simulation package, and we obtained single-particle energy levels within MBPT using the WEST code (http://west-code.org). We present results for different cluster sizes and surface terminations and we compare the zero-temperature limit of our simulations with results recently reported for electron-phonon coupling at T=0 [1].

[1] 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, University of Chicago

Authors

  • Arpan Kundu

    • Pritzker School of Molecular Engineering, University of Chicago

  • Marco Govoni

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

  • Michele Ceriotti

    • Ecole polytechnique federale de Lausanne
    • Laboratory of Computational Science and Modeling, École Polytechnique Fédérale de Lausanne

  • Francois Gygi

    • University of California, Davis
    • University of California Davis
    • University of Chicago

  • Giulia Galli

    • University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago
    • Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, USA
    • University of Chicago and Argonne National Laboratory
    • Pritzker School of Molecular Engineering, The University of Chicago