Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems
Abstract
In this work, we present a method to efficiently combine the computation of electron–electron and electron–phonon self-energies, which enables the evaluation of electron–phonon coupling at the G0W0 level of theory for systems with hundreds of atoms. In addition, our approach, which is a generalization of a method recently proposed for molecules [J. Chem. Theory Comput.2018, 14, 6269–6275], enables the inclusion of nonadiabatic and temperature effects at no additional computational cost. We present results for diamond and defects in diamond and discuss the importance of numerically accurate G0W0 band structures to obtain robust predictions of zero point renormalization (ZPR) of band gaps, and of the inclusion of nonadiabatic effects to accurately compute the ZPR of defect states in the band gap.
- Authors:
-
[1];
[2];
[1];
[2]
- Univ. of Chicago, IL (United States)
- Univ. of Chicago, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States). Center for Molecular Engineering
- Publication Date:
- Research Org.:
- Argonne National Laboratory (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1868550
- Grant/Contract Number:
- AC02-06CH11357; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Theory and Computation
- Additional Journal Information:
- Journal Volume: 17; Journal Issue: 12; Journal ID: ISSN 1549-9618
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; approximation; carbon; chemical calculations; defects; phonons
Citation Formats
Yang, Han, Govoni, Marco, Kundu, Arpan, and Galli, Giulia. Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems. United States: N. p., 2021.
Web. doi:10.1021/acs.jctc.1c00605.
Yang, Han, Govoni, Marco, Kundu, Arpan, & Galli, Giulia. Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems. United States. https://doi.org/10.1021/acs.jctc.1c00605
Yang, Han, Govoni, Marco, Kundu, Arpan, and Galli, Giulia. Wed .
"Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems". United States. https://doi.org/10.1021/acs.jctc.1c00605. https://www.osti.gov/servlets/purl/1868550.
@article{osti_1868550,
title = {Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems},
author = {Yang, Han and Govoni, Marco and Kundu, Arpan and Galli, Giulia},
abstractNote = {In this work, we present a method to efficiently combine the computation of electron–electron and electron–phonon self-energies, which enables the evaluation of electron–phonon coupling at the G0W0 level of theory for systems with hundreds of atoms. In addition, our approach, which is a generalization of a method recently proposed for molecules [J. Chem. Theory Comput.2018, 14, 6269–6275], enables the inclusion of nonadiabatic and temperature effects at no additional computational cost. We present results for diamond and defects in diamond and discuss the importance of numerically accurate G0W0 band structures to obtain robust predictions of zero point renormalization (ZPR) of band gaps, and of the inclusion of nonadiabatic effects to accurately compute the ZPR of defect states in the band gap.},
doi = {10.1021/acs.jctc.1c00605},
journal = {Journal of Chemical Theory and Computation},
number = 12,
volume = 17,
place = {United States},
year = {Wed Dec 01 00:00:00 EST 2021},
month = {Wed Dec 01 00:00:00 EST 2021}
}
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