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We develop a theoretical and computational framework to study polarons in semiconductors and insulators from first principles. Our approach provides the formation energy, excitation energy, and wavefunction of both electron and hole…
The interplay of the electron-phonon interaction and of the double and super exchange magnetic effects is analyzed in the $La_{1-x}Ca_xMnO_3$ perovskites with $0<x<0.5$. By using an analytical variational scheme that allows to treat the…
We use determinant quantum Monte Carlo to study the single particle properties of quasiparticles and phonons in a variant of the two-dimensional Holstein model that includes an additional non-linear electron-phonon (e-ph) interaction. We…
The monolayer of black phosphorous, or phosphorene, has recently emerged as a new 2D semiconductor with intriguing highly anisotropic transport properties. Existing calculations of its intrinsic phonon-limited electronic transport…
Spectral distribution functions of electron-phonon interaction $\alpha^2F(\omega )$ obtained by ab initio linear--response calculations are used to describe various superconducting and transport properties in a number of elemental metals…
This article presents a systematic theoretical enquiry concerning the conceptual foundations and the nature of phonon-mediated electron-electron interactions. Starting from the fundamental many-body Hamiltonian, we propose a simple scheme…
This article reviews recent theoretical developments in the ab initio study of polarons in materials. The polaron is an emergent quasiparticle that arises from the interaction between electrons and phonons in solids, and consists of an…
\textit{Ab initio} calculations of electron-phonon interactions including the polar Fr\"ohlich coupling have advanced considerably in recent years. The Fr\"ohlich electron-phonon matrix element is by now well understood in the case of bulk…
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…
The polaron features due to electron-phonon interactions with different coupling ranges are investigated by adopting a variational approach. The ground-state energy, the spectral weight, the average kinetic energy, the mean number of…
Theoretical analysis dealing with the interaction of electrons with the polar long-wavelength transverse optical (TO) vibrations is presented. The theory is based on the model of a polar crystal with classical potentials, which takes into…
The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies $\epsilon_k(T)$. Other consequences of interactions, visible in angle-resolved photoemission spectroscopy (ARPES)…
The Hubbard-Holstein model is a simple model including both electron-phonon interaction and electron-electron correlations. We review a body of theoretical work investigating the effects of strong correlations on the electron-phonon…
Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian approximation potentials employed in large-scale simulations, often neglect the…
Establishing a minimal microscopic model for cuprates is a key step towards the elucidation of a high-$T_c$ mechanism. By a quantitative comparison with a recent \emph{in situ} angle-resolved photoemission spectroscopy measurement in doped…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
The aim of this study was to determine the strengths of the coupling of electrons with the polar long-wavelength transverse optical (TO) vibrations from infrared spectroscopy data. This determination is made by means of a simple…
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…
The theory of electron-phonon interaction in the presence of strong correlation has been investigated in the present work. Due to the so called spin-charge separation, it is argued that the electron-phonon interaction in the strongly…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…