Related papers: Evaluating First-Principles Electron-Phonon Coupli…
Interactions between electrons and phonons play a crucial role in quantum materials. Yet, there is no universal method that would simultaneously accurately account for strong electron-phonon interactions and electronic correlations. By…
We present a new first-principles linear-response theory of changes due to perturbations in the quasiparticle self-energy operator within the $GW$ method. This approach, named $GW$ perturbation theory ($GW$PT), is applied to calculate the…
The experimental determination of the magnitude and momentum dependence of electron-phonon coupling (EPC) is an outstanding problem in condensed matter physics. The intensity of phonon peaks in Resonant Inelastic X-ray Scattering (RIXS)…
$Ab-initio$ probabilities of phonon-assisted intervalley scattering of electrons in the conduction bands of ternary chalcopyrite compounds $ZnSiP_2$ and $ZnGeP_2$ between the central $\Gamma$ minima and the lowest lateral minima (valleys)…
Relying on the anharmonic special displacement method, we introduce an ab initio quasistatic polymorphous framework to describe local disorder, anharmonicity, and electron-phonon coupling in superionic conductors. Using the example of cubic…
We propose a non-perturbative $ab$ $initio$ approach to calculate the electrical conductivity of a liquid metal. Our approach is based on the Kubo formula and the theory of electron-phonon coupling (EPC), and unlike the conventional…
We investigate electron-phonon coupling in the molecular crystals CH$_4$, NH$_3$, H$_2$O, and HF, using first-principles quantum mechanical calculations. We find vibrational corrections to the electronic band gaps at zero temperature of…
We show an efficient way to compute the electron-phonon coupling constant, $\lambda$, and the superconducting transition temperature, Tc from first-principles calculations. This approach gives rapid convergence of Tc with respect to the…
The study of electron-phonon interaction as a prominent inelastic effect is of great importance. In the present work, we have studied the inelastic effects due to the first order electron-phonon interactions on electronic properties of…
Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…
Conventional methods to calculate the thermodynamics of crystals evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such…
A detailed understanding of strong matter-photon interactions requires first-principle methods that can solve the fundamental Pauli-Fierz Hamiltonian of non-relativistic quantum electrodynamics efficiently. A possible way to extend…
We present an interface between the Vienna \textit{Ab initio} Simulation Package (VASP) and the EPW software for calculating materials properties governed by electron-phonon (e-ph) interactions. Computation of the e-ph matrix elements with…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
A nonperturbative dynamical coupling approach based on tight-binding molecular dynamics is used to evaluate the electron-ion (electron-phonon) coupling parameter in irradiated semiconductors as a function of the electronic temperature up to…
Perhaps the simplest first-principles approach to electronic structure is to fit the charge distribution of each orbital pair and use those fits wherever they appear in the entire electron-electron (EE) interaction energy. The charge…
We consider an electron-phonon system in two and three dimensions on square, hexagonal and cubic lattices. The model is a modification of the standard Holstein model where the optical branch is appropriately curved in order to have a…
The concept of the effective one-electron potentials (OEP) has been useful for many decades in efficient description of electronic structure of chemical systems, especially extended molecular aggregates such as interacting molecules in…
Simulating electron-phonon interactions on quantum computers remains challenging, with most algorithmic effort focused on Hamiltonian simulation and circuit optimization. In this work, we study the single-electron Holstein model and propose…
In Paper I, the effective one-electron potentials (OEP) method was introduced and demonstrated as an efficient approach to reduce the computational cost of evaluation of the charge-transfer interaction energy within the effective fragment…