Quantum vibronic effects on the electronic properties of solid and molecular carbon

Abstract

We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In addition to avoiding several approximations commonly adopted in calculations of electron-phonon coupling, our approach only adds a moderate computational cost to FPMD simulations and hence it is applicable to large supercells, such as those required to describe amorphous solids. We predict the effect of electron-phonon coupling on the fundamental gap of amorphous carbon, and we show that in diamond the zero-phonon renormalization of the band gap is larger than previously reported.

arXiv comment24 pages, 13 figures

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Cited by in corpus (8)

• GPU Acceleration of Large-Scale Full-Frequency GW Calculations
• Zero-point Renormalization of the Band Gap of Semiconductors and Insulators Using the PAW Method
• Quantum Confinement of Electron-Phonon Coupling in Graphene Quantum Dots
• Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization
• Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
• Quantum Vibronic Effects on the Excitation Energies of the Nitrogen-Vacancy Center in Diamond
• Quantum vibronic effects on the electronic properties of molecular crystals
• Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems