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Coupling First-Principles Calculations of Electron–Electron and Electron–Phonon Scattering, and Applications to Carbon-Based Nanostructures
- Ryan L. McAvoyRyan L. McAvoyInstitute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United StatesMore by Ryan L. McAvoy
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- Marco Govoni*Marco Govoni*E-mail: [email protected] (M. Govoni).Materials Science Division and Institute for Molecular Engineering, Argonne National Laboratory, Lemont, Illinois 60439, United StatesInstitute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United StatesMore by Marco Govoni
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- Giulia Galli*Giulia Galli*E-mail: [email protected] (G. Giulia).Institute for Molecular Engineering, University of Chicago, Chicago, Illinois 60637, United StatesMaterials Science Division and Institute for Molecular Engineering, Argonne National Laboratory, Lemont, Illinois 60439, United StatesDepartment of Chemistry, University of Chicago, Chicago, Illinois 60637, United StatesMore by Giulia Galli
Abstract
We report first-principles calculations of electronic gaps, lifetimes, and photoelectron spectra of a series of molecules, performed by efficiently combining the computation of electron–electron and electron–phonon self-energies. The dielectric matrix is represented in terms of dielectric eigenpotentials, utilized for both the calculation of G0W0 quasi-particle energies and the diagonalization of the dynamical matrix; virtual electronic states are never explicitly computed and all self-energies are evaluated over the full frequency spectrum. Our formulation enables electronic structure calculations at the many-body perturbation theory level, inclusive of electron–phonon coupling, for systems with hundreds of electrons.
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This article is cited by 10 publications.
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