Related papers: Theory of ab initio downfolding with arbitrary ran…
A formalism is proposed to study the electron tunneling between extended states, based on the spin-boson Hamiltonian previously used in two-level systems. It is applied to analyze the out--of--plane tunneling in layered metals considering…
An effective Hamiltonian which could model the interaction between a tunneling proton and the conduction electrons of a metal is investigated. A remarkably simple correlation between the motion of the $TLS$-atom and an angular-momentum…
Recent experiments on metallic nanohybrids have revealed unusually strong electron-phonon effects emerging from nanoscale interfaces, despite the weak coupling character of the constituent bulk materials. Motivated by these observations, we…
Electronic correlations in the ground state of an idealized infinite-layer high-Tc compound are computed using the ab-initio method of local ansatz. Comparisons are made with the local-density approximation (LDA) results, and the…
We present a comprehensive ab initio study of structural, electronic, lattice dynamical and electron-phonon coupling properties of the Bi(111) surface within density functional perturbation theory. Relativistic corrections due to spin-orbit…
Solving the many-electron problem, even approximately, is one of the most challenging and simultaneously most important problems in contemporary condensed matter physics with various connections to other fields. The standard approach is to…
The electron-phonon vertex correction has a complex structure both in momentum and frequency. We explain this structure on the basis of physical considerations and we show how the vertex correction can be decomposed into two terms with…
Starting from the full many-body Hamiltonian of interacting electrons the effective self-energy acting on electrons residing in a subspace of the full Hilbert space is derived. This subspace may correspond to, for example, partially filled…
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian…
The coupling of electrons to phonons (electron-phonon coupling) is crucial for the existence of various phases of matter, in particular superconductivity and density waves. Here, we devise a theory that incorporates the quantum geometry of…
We propose introducing an extended Hubbard Hamiltonian derived via the ab initio downfolding method, which was originally formulated for periodic materials, towards efficient quantum computing of molecular electronic structure calculations.…
Motivated by the recent discovery of superconductivity in Ca- and Yb-intercalated graphite (CaC$_{6}$ and YbC$_{6}$) and from the ongoing debate on the nature and role of the interlayer state in this class of compounds, in this work we…
We report first principles analysis of electron-phonon coupling in molecular devices under external bias voltage and during current flow. Our theory and computational framework are based carrying out density functional theory within the…
The properties of the electron-phonon interaction in the presence of a sizable electronic repulsion at finite doping are studied by investigating the metallic phase of the Hubbard-Holstein model with Dynamical Mean Field Theory. Analyzing…
Over the last few years, $ab~initio$ methods have become an increasingly popular tool to evaluate intrinsic carrier transport properties in 2D materials. The lack of experimental information, and the progress made in the development of DFT…
The effect of electron-phonon interactions in the conductance through metallic atomic wires is theoretically analyzed. The proposed model allows to consider an atomic size region electrically and mechanically coupled to bulk electrodes. We…
We investigate the coupling of an inhomogeneous electron system to phonons. The properties of an electronic system composed of a mixture of microscopic ordered and disordered islands are changed fundamentally by a phonon mode. In high-Tc…
A new variational approach is proposed at zero temperature for a finite density of charge carriers in order to study ground state features of the Frohlich model including electron-electron and electron-phonon interactions. Within the…
Photoemission and phonon spectroscopies have yielded widely varying estimates of the electron-phonon coupling constant \lambda\ on the surfaces of topological insulators, even for a particular material and technique. We connect the results…
We introduce a scalable, translationally invariant variational theory for ab initio polarons that remains applicable across coupling regimes without resorting to supercells. Our approach combines a momentum-projected Toyozawa-type…