Related papers: Ab initio electron-phonon interactions in correlat…
We discuss interaction of strongly correlated electrons (described within the Hubbard model solved by dynamical mean-field theory (DMFT)) with Debye and Einstein phonons using recently developed DMFT+Sigma computational scheme.…
Electron-phonon (e-ph) interactions are usually treated in the lowest order of perturbation theory. Here we derive next-to-leading order e-ph interactions, and compute from first principles the associated two-phonon e-ph scattering rates.…
We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the $GW$ method. This approach, named $GW$ perturbation theory ($GW$PT), is applied to calculate the…
Tailoring the properties of correlated oxides is accomplished by chemical doping, pressure, temperature or magnetic field. Photoexcitation is a valid alternative to reach out-of-equilibrium states otherwise inaccessible. Here, we…
Understanding of the energy exchange between electrons and phonons in metals is important for micro- and nano-manufacturing and system design. The electron-phonon (e-ph) coupling constant is to describe such exchange strength, yet its…
We investigate the interaction of strongly correlated electrons with phonons in the frame of the Hubbard-Holstein model. The electron-phonon interaction is considered to be strong and is an important parameter of the model besides the…
While methods based on density-functional perturbation theory have dramatically improved our understanding of electron-phonon contributions to transport in materials, methods for accurately capturing electron-electron scattering relevant to…
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…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
We investigate the interplay of the electron-electron and electron-phonon interactions in the electronic structure of an exotic insulating state in the layered dichalcogenide 1T-TaS2, where the charge-density-wave (CDW) order coexists with…
An electron-phonon interaction arising from the modulation of the superexchange interaction by phonons is studied within the theoretical framework of Kondo lattices. It is relevant in strongly correlated electron liquids in cuprate oxide…
We study the interplay between the electron-electron (e-e) and the electron-phonon (e-ph) interactions in the two-orbital Hubbard-Holstein model at half filling using the dynamical mean field theory. We find that the e-ph interaction, even…
Non-adiabatic effects arising from electron-phonon interactions are often neglected within the Born-Oppenheimer (BO) approximation, which assumes that electronic states adjust instantaneously to nuclear motion. The exact factorization (EF)…
A thorough understanding of the microscopic picture of heat conduction in solids is critical to a broad range of applications, from thermal management of microelectronics to more efficient thermoelectric materials. The transport properties…
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…
We investigate the effect of tuning the phonon energy on the correlation effects in models of electron-phonon interactions using DMFT. In the regime where itinerant electrons, instantaneous electron-phonon driven correlations and static…
In polar semiconductors and oxides, the long-range nature of the electron-phonon (\textit{e}-ph) interaction is a bottleneck to compute charge transport from first principles. Here, we develop an efficient ab initio scheme to compute and…
We calculate the value of the Fr\"ohlich electron-phonon interaction in manganites, cuprates, and some other charge-transfer insulators and show that this interaction is much stronger than any relevant magnetic interaction. A polaron shift…
Modeling spin-wave (magnon) dynamics in novel materials is important to advance spintronics and spin-based quantum technologies. The interactions between magnons and lattice vibrations (phonons) limit the length scale for magnon transport.…
The electronic structure of condensed matter can be significantly affected by the electron-phonon interaction, leading to important phenomena such as electrical resistance, superconductivity or the formation of polarons. This interaction is…