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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).

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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