# First-principles dynamics of electrons and phonons*

@article{Bernardi2016FirstprinciplesDO, title={First-principles dynamics of electrons and phonons*}, author={Marco Bernardi}, journal={The European Physical Journal B}, year={2016}, volume={89}, pages={1-15} }

Abstract
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational framework, focusing on perturbative treatments of scattering, dynamics, and transport of electrons and phonons. Application of these first-principles calculations in electronics, lighting, spectroscopy, and renewable energy are discussed.

#### 52 Citations

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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… Expand

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In polar semiconductors and oxides, the long-range nature of the electron-phonon (e−ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab… Expand

Nonequilibrium electron and phonon dynamics in advanced concept solar cells

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- Medicine
- Journal of physics. Condensed matter : an Institute of Physics journal
- 2018

It is expected that the finite difference approach will play a central role in future studies of the electron-phonon interaction, including the temperature dependence of optical spectra, superconductivity, charge transport, and the role of defects in semiconductors. Expand

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- Medicine, Materials Science
- Physical chemistry chemical physics : PCCP
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Through first-principles simulations combined with the Wannier function interpolation method, the hot carrier scattering rates of D-carbon are studied. The calculated scattering rates reveal that… Expand

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Ultrafast spectroscopies can access the dynamics of electrons and nuclei at short timescales, shedding light on nonequilibrium phenomena in materials. However, development of accurate calculations to… Expand

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- Physics, Medicine
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It is shown that higher-order effects are comparable in magnitude to the leading order in polar semiconductors, and that including the 2ph processes is necessary to accurately predict the electron mobility in GaAs from first principles. Expand

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- Medicine, Physics
- Physical review letters
- 2021

First-principles calculations of e-ph interactions in CES are shown, using the framework of Hubbard-corrected density functional theory (DFT+U) and its linear response extension (DFPT-U), which can describe the electronic structure and lattice dynamics of many CES. Expand

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- Materials Science
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Through first-principles calculations combining many-body perturbation theory, we investigate electron–phonon scattering and optical properties including the excitonic effects of T-carbon. Our… Expand

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- Medicine, Physics
- Journal of physics. Condensed matter : an Institute of Physics journal
- 2018

This review aims to treat the progress in the understanding of the electron-phonon coupling which can be gained from both, on the basis of recently obtained results, and discusses the concept of hot electron ensemble, proposed recently to describe the hot-electron relaxation dynamics in GaAs. Expand

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