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We present a workflow of practical calculations of electron-phonon (e-ph) coupling with many-electron correlation effects included using the GW perturbation theory (GWPT). This workflow combines BerkeleyGW, ABINIT, and EPW software packages…
In principle, the Luttinger-Ward Green's function formalism allows one to compute simultaneously the total energy and the quasiparticle band structure of a many-body electronic system from first principles. We present approximate and exact…
We present a detailed numerical study of the one-dimensional Holstein model with a view to understanding the self-trapping process of electrons or excitons in crystals with short-range particle-lattice interactions. Applying a very…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
Electron and phonon correlations in systems of one-dimensional electrons coupled to phonons are studied at low temperatures by emphasizing on the effect of electron-phonon backward scattering. It is found that the $2k_F$-wave components of…
We report calculations of energy levels, radiative decay rates, and lifetimes for transitions among the 3s$^2$3p$^5$, 3s3p$^6$, and 3s$^2$3p$^4$3d configurations of Cl-like W LVIII. The general-purpose relativistic atomic structure package…
Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
We present the first numerically exact study of a polaron with quadratic coupling to the oscillator displacement, using two alternative methodological developments. Our results cover both anti-adiabatic and adiabatic regimes and the entire…
The optical properties of metallic nanoparticles are dominated by localized surface plasmons (LSPs). Their properties only depend on the constituting material, the size and shape of the nano-object as well as its surrounding medium. In…
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
We investigate the scattering of an electron by phonons in a small structure between two one-dimensional tight-binding leads. This model mimics the quantum electron transport through atomic wires or molecular junctions coupled to metallic…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
We analyze electron-phonon correlation functions measured in 1D polaron ground states of the Holstein Hamiltonian using the Global-Local variational method. The spatial collapse of electron-phonon correlations is found to occur in concert…
Using state-of-the-art many-body Green's function calculations based on the "GW plus cumulant" approach, we analyze the properties of plasmon satellites in the electron spectral function resulting from electron-plasmon interactions in one-,…
First-principles molecular dynamics simulations based on density-functional theory and the projector augmented wave (PAW) technique have been used to study the structural and dynamical properties of liquid iron under Earth's core…
The main features of the electron structure function method for calculations of the higher order QED radiative effects to polarized deep-inelastic ep-scattering are presented. A new FORTRAN code ESFRAD based on this method was developed. A…
Electron acoustic waves (EAWs) are nonlinear plasma modes characterized by electron trapping, which suppresses the usual Landau damping. Despite being predicted in the 1990s, their excitation and decay mechanisms remain a subject of active…
In positron emission tomography (PET), it is indispensable to perform attenuation correction in order to obtain the quantitatively accurate activity map (tracer distribution) in the body. Generally, this is carried out based on the…
Computationally expensive Radiative Transfer Models (RTMs) are widely used} to realistically reproduce the light interaction with the Earth surface and atmosphere. Because these models take long processing time, the common practice is to…