Related papers: Facile ab initio approach for self-localized polar…
The Fr\"ohlich model describes the interaction of a mobile impurity with a surrounding bath of phonons which leads to the formation of a quasiparticle, the polaron. In this article an efficient renormalization group approach is presented…
In contrary to widely spread view about the substantial delocalization of f electrons in heavy- fermion (h-f) compounds it is argued that h-f phenomena can be understood with localized f electrons. Then the role of crystal-field…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
It is shown that in the greatly simplified model of the mutually interacting electron-positron pairs and the electric field time-crystal structures can spontaneously form. For a special choice of parameters we find a periodic modulation of…
Polaron formation following optical absorption is a key process that defines the photophysical properties of many semiconducting transition metal oxides, which comprise an important class of materials with potential optoelectronic and…
The electron structure functions are studied in polarized $e^+e^-$ scattering. The formulae for longitudinally and transversely polarized electrons are presented. The smallnes of the electron mass leads to negligible cross-sections and…
A simple approach to the many-polaron problem for both weak and intermediate electron-phonon coupling and valid for densities much smaller than those typical of metals is presented. Within the model the total energy, the collective modes…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
Elucidating transport mechanisms and predicting transport coefficients is crucial for advancing material innovation, design, and application. Yet, state-of-the-art calculations are restricted to exact simulations of small lattices with…
We consider the polaron dynamics driven by Frohlich type, long wavelength dominated electron-phonon interaction, for three different semi-metals: single and bilayer graphene, and semi-Dirac, all grown on polar substrates such as, SiC or…
We describe a variational method to solve the Holstein model for an electron coupled to dynamical, quantum phonons on an infinite lattice. The variational space can be systematically expanded to achieve high accuracy with modest…
We show that in crystals where light ions are symmetrically intercalated between heavy ions, the electron-phonon coupling for carriers located at the light sites cannot be described by a Holstein model. We introduce the double-well…
The electronic structure of nanowires in contact with metallic electrodes of experimentally relevant sizes is calculated by incorporating the electrostatic polarization potential into the atomistic single particle Schr\"odinger equation. We…
We study the crossover from quasi free electron to small polaron in the Holstein model for a single electron by means of both exact and self-consistent calculations in one dimension and on an infinite coordination lattice. We show that the…
Electronic polarization is evaluated in pentacene crystals and in thin films on a metallic substrate using a self-consistent method for computing charge redistribution in non-overlapping molecules. The optical dielectric constant and its…
We study the electron and phonon thermalization in simple metals excited by a laser pulse. The thermalization is investigated numerically by solving the Boltzmann transport equation taking into account all the relevant scattering mechanism:…
Charge carrier localization in extended atomic systems has been described previously as being driven by disorder, point defects or distortions of the ionic lattice. Here we show for the first time by means of first-principles computations…
Bose polarons are quasiparticles formed through the interaction between impurities and Bose-Einstein condensates. In this paper, we derive an effective Fr\"{o}hlich Hamiltonian using the generalized Bogoliubov transformation. The effective…
Electron-hole pair creation by an adsorbate incident on a metal surface is described using \textit{ab initio} methods. The approach starts with standard first principles electronic structure theory, and proceeds to combine classical,…
Polaron-mediated charge transport in {\alpha}-Fe2O3 plays a central role in its performance as a gas-sensing material, yet the atomistic interaction between surface adsorbates and polarons remains insufficiently understood. Here, density…