Related papers: Electron-Phonon Interactions Using the PAW Method …
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…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate…
Dynamical mean-field theory computations of the electron self energy of the Hubbard-Holstein model as a function of electron-phonon and electron-electron interactions are analyzed to gain insight into the dependence of electron-phonon…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
We present a first-principles study of the temperature- and density-dependent intrinsic electrical resistivity of graphene. We use density-functional theory and density-functional perturbation theory together with very accurate Wannier…
We use the dynamical mean field theory to develop a systematic and computationally tractable method for studying electron-phonon interactions in systems with arbitrary electronic correlations. The method is formulated as an adiabatic…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scaling as a function of the system size. Using the projector…
In this work, we present a computationally efficient methodology that utilizes a local real-space formulation of the projector augmented wave (PAW) method discretized with a finite-element (FE) basis to enable accurate and large-scale…
Polar optical phonons are studied in the framework of the dielectric continuum approach for a prototypical quantum-dot/quantum-well (QD/QW) heterostructure, including the derivation of the electron-phonon interaction Hamiltonian and a…
In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use of…
Electron-phonon interactions are of great importance to a variety of physical phenomena, and their accurate description is an important goal for first-principles calculations. Isolated examples of materials and molecular systems have…
We present valence electron Compton profiles calculated within the density-functional theory using the all-electron full-potential projector augmented-wave method (PAW). Our results for covalent (Si), metallic (Li, Al) and hydrogen-bonded…
In the past five years enormous progress has been made in the ab initio calculations of the optical response of electrons in semiconductors. The calculations include the Coulomb interaction between the excited electron and the hole left…
Computing electron-defect (e-d) interactions from first principles has remained impractical due to computational cost. Here we develop an interpolation scheme based on maximally localized Wannier functions (WFs) to efficiently compute e-d…
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…
Electron-phonon interactions in solids are crucial for understanding many interesting phenomena, such as conventional superconductivity, temperature-dependent band-gap renormalization, and polarons. For harmonic materials, the linear…
The recovering procedure of the electron-phonon interaction (EPI) functions from the additional nonlinearities of the current-voltage curve ($I-V$ curve) of point contacts associated with an excess current is considered. The approach…
We present a theory of electronic excitation energies and optical absorption spectra which incorporates energy-level renormalization and phonon-assisted optical absorption within a unified framework. Using time-independent perturbation…