Related papers: Electron-phonon physics from first principles usin…
We present a workflow that iteratively combines \textit{ab-initio} calculations with a machine-learning (ML) guided search for superconducting compounds with both dynamical stability and instability from imaginary phonon modes, the latter…
We introduce a variational wave-function to study the polaron formation when the electronic transfer integral depends on the relative displacement between nearest-neighbor sites giving rise to a non-local electron-phonon coupling with…
The electron temperature dependent electron density of states, Fermi-Dirac distribution, and electron-phonon spectral function are computed as prerequisites before achieving effective electron-phonon coupling factor. The obtained coupling…
The rate of energy transfer between electrons and phonons is investigated by a first principles framework for electron temperatures up to $T_e=50000$ K while considering the lattice at ground state. Two typical but differently complex…
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…
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO$_3$ single crystals, we calculate the electron-phonon coupling strength, $\lambda$, of doped KTaO$_3$ along the…
Quantum entropies and state distances are analyzed in polaronic systems with short range (Holstein model) and long range (Fr$\ddot{o}$hlich model) electron-phonon coupling. These quantities are extracted by a variational wave function which…
Electronic structure calculations are mostly carried out with Coulomb potential singularity adapted basis sets like STO or contracted GTO. With other basis or for heavy elements the pseudopotentials may appear as a practical alternative.…
We provide a comprehensive theoretical framework to study how crystal dislocations influence the functional properties of materials, based on the idea of quantized dislocation, namely a "dislon". In contrast to previous work on dislons…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
We formulate an ab initio downfolding scheme for electron-phonon coupled systems. In this scheme, we calculate partially renormalized phonon frequencies and electron-phonon coupling, which include the screening effects of high-energy…
The dynamical interplay between electron-electron interactions and electron-phonon coupling is investigated within the Anderson-Holstein model, a minimal model for open quantum systems that embody these effects. The influence of phonons on…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
We describe a new approach to compute the electron-phonon self-energy and carrier mobilities in semiconductors. Our implementation does not require a localized basis set to interpolate the electron-phonon matrix elements, with the advantage…
We use both a perturbative Green's function analysis and standard perturbative quantum mechanics to calculate the decrease in energy and the effective mass for an electron interacting with acoustic phonons. The interaction is between the…
The mechanism of heat transfer and the contribution of electron-phonon coupling to thermal conductance of a metal-semiconductor interface remains unclear in the present literature. We report ab initio simulations of a technologically…
We study the problem of the phonon-induced electron-electron interaction in a solid. Starting with a Hamiltonian that contains an electron-phonon interaction, we perform a similarity renormalization transformation to calculate an effective…
The electron-phonon interaction in monolayer graphene is investigated by using density functional perturbation theory. The results indicate that the electron-phonon interaction strength is of comparable magnitude for all four in-plane…
Due to the inclination for forward gauge radiation, lepton colliders beyond a few TeV are effectively electroweak (EW) boson colliders, suggesting the treatment of EW bosons as constituents of high-energy leptons. In the context of a muon…