Related papers: Accurate Electron-phonon Interactions from Advance…
Electro-optic (EO) effects relate the change of optical constants by low-frequency electric fields. Thanks to the advent of Density Functional Perturbation Theory (DFPT), the EO properties of bulk three-dimensional (3D) materials can now be…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
We propose phonon spectroscopy by electric measurements of the low-temperature conductance of coupled-quantum dots, specifically employing dephasing of the quantum electronic transport by the phonons. The setup we consider consists of a…
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…
The phonon density-of-states of transition metal diborides TMB2 with TM = Ti, V, Ta, Nb and Y has been measured using the technique of inelastic neutron scattering. The experimental data are compared with ab initio density functional…
PtBi2 is a Weyl semimetal, which demonstrates superconductivity with low critical temperature Tc ~ 0.6 K in the bulk. Here, we report our study of electron-phonon interaction (EPI) in trigonal PtBi2 by the Yanson point contact (PC)…
We use the dynamical mean field theory to develop a systematic and computationally tractable method for studying electron-phonon interactions in systems with arbitrary electronic correlations. The method is formulated as an adiabatic…
Rutile TiO2 is a paradigmatic transition metal oxide with applications in optics, electronics, photocatalysis, etc., that are subject to pervasive electron-phonon interaction. To understand how energies of its electronic bands, and in…
We have computed the correlated electronic structure of FeSe and its dependence on the A1g mode versus compression. Using the self-consistent density functional theory - dynamical mean field theory (DFT-DMFT) with continuous time quantum…
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solids. Our approach enables the evaluation of electron-phonon…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
The electromagnetic response of the CuO2-planes is calculated within a strong coupling theory using model tight binding bands and momentum dependent pairing interactions representing spin fluctuations and phonon exchange. The…
We present a dynamical mean-field study of the nonperturbative electronic mechanisms, which may lead to significant enhancements of the electron-phonon coupling in correlated electron systems. Analyzing the effects of electronic…
In modeling low-dimensional electronic nanostructures, the evaluation of the electron-electron interaction is a challenging task. Here we present an accurate and practical density-functional approach to the two-dimensional many-electron…
Phonon interactions in solid-state photonics systems cause intrinsic quantum decoherence and often present the limiting factor in emerging quantum technology. Due to recent developments in nanophotonics, exciton-cavity structures with very…
The prominence of density functional theory (DFT) in the field of electronic structure computation stems from its ability to usefully balance accuracy and computational effort. At the base of this ability is a functional of the electron…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
Electron-phonon interaction and phonon frequencies of doped polar semiconductors are sensitive to long-range Coulomb forces and can be strongly affected by screening effects of free carriers, the latter changing significantly when…
Ab-initio correlation results for an idealized high Tc-compound are compared to density functional (DF) calculations for the same system. It is shown that and why the DF-charge distribution is wrong. The largest deficiency arises for the…