Related papers: Computational protocol to evaluate electron-phonon…
Time-dependent (current) density functional theory for many-electron systems strongly coupled to quantized electromagnetic modes of a microcavity is proposed. It is shown that the electron-photon wave function is a unique functional of the…
An accurate and consistent theory of phonons in metals requires that all long-range Coulomb interactions between charged particles (electrons and ions) be treated on equal footing. So far, all attempts to deal with this non-perturbative…
We present a perturbation approach rooted in time-dependent density-functional theory to calculate electron hole (eh)-pair excitation spectra during the non-adiabatic vibrational damping of adsorbates on metal surfaces. Our analysis for the…
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new…
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…
A single electron in one dimensional lattice is considered within the framework of extended Holstein model at strong-coupling limit. Disordered density-displacement type electron-phonon interaction is proposed. Basic parameters of small…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
Electron energy loss spectroscopy is consolidating as a powerful tool to explore electronic (as well as vibrational) excitations of matter, including molecules. Performed in a scanning transmission electron microscope, this technique is…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
We perform investigation of Hubbard model with interaction between strongly correlated conducting electrons on a lattice with Debye phonons. To solve the problem generalized dynamical mean-field DMFT+\Sigma method is employed with…
State-of-the-art approaches to calculate the electron-phonon and the phonon-electron self-energy are based on a mean-field approximation for the interacting electronic system. This approach introduces an overscreening error which results in…
In this work we give a comprehensive derivation of an exact and numerically feasible method to perform ab-initio calculations of quantum particles interacting with a quantized electromagnetic field. We present a hierachy of…
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…
Here we study the polaronic transport through molecules weakly connected to metallic electrodes in the nonlinear response regime. Molecule itself is treated as a quantum dot with discrete energy levels, its connection to the electrodes is…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We investigate the interplay between the electron-electron and the electron-phonon interaction in the Hubbard-Holstein model. We implement the flow-equation method to investigate within this model the effect of correlation on the…
While many physical properties of graphene can be understood qualitatively on the basis of bare Dirac bands, there is specific evidence that electron-electron (EE) and electron-phonon (EP) interactions can also play an important role. We…
We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…
Electron-phonon ($e$-ph) interactions are key to understanding the dynamics of electrons in materials, and can be modeled accurately from first-principles. However, when electrons and holes form Coulomb-bound states (excitons), quantifying…