: 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 G0 W0 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.

Coupling First-Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Applications to Carbon-Based Nanostructures / Mcavoy, Ryan L; Govoni, Marco; Galli, Giulia. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9626. - 14:12(2018), pp. 6269-6275. [10.1021/acs.jctc.8b00728]

Coupling First-Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Applications to Carbon-Based Nanostructures

Govoni, Marco
;
2018

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 G0 W0 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.
2018
14
12
6269
6275
Coupling First-Principles Calculations of Electron-Electron and Electron-Phonon Scattering, and Applications to Carbon-Based Nanostructures / Mcavoy, Ryan L; Govoni, Marco; Galli, Giulia. - In: JOURNAL OF CHEMICAL THEORY AND COMPUTATION. - ISSN 1549-9626. - 14:12(2018), pp. 6269-6275. [10.1021/acs.jctc.8b00728]
Mcavoy, Ryan L; Govoni, Marco; Galli, Giulia
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/1295262
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