Related papers: Dynamical local connector approximation for electr…
One-body Green's function theories implemented on the real frequency axis offer a natural formalism for the unbiased theoretical determination of quasiparticle spectra in molecules and solids. Self-consistent Green's function methods…
We report a direct scheme calculation of kinetic energy functional derivative using Machine Learning. Support Vector Regression and Kernel Ridge Regression techniques were independently employed to estimate the kinetic energy functional and…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
We present a novel function fitting method for approximating the propagation of the time-dependent electric dipole moment from real-time electronic structure calculations. Real-time calculations of the electronic absorption spectrum require…
The known and usable truly nonlocal functionals for exchange-correlation energy of the inhomogeneous electron gas are the ADA (average density approximation) and the WDA (weighted density approximation). ADA, by design, yields the correct…
We compute quasi-exact \emph{ab initio} path-integral Monte Carlo results for the Matsubara Green's function of the uniform electron gas (UEG) at finite temperature over a broad range of coupling strengths ($r_s=1,\dots,10)$. This allows us…
We present an original strategy for the calculation of direct and inverse photo-emission spectra from first principles. The main goal is to go beyond the standard Green's function approaches, such as the $GW$ method, in order to find a good…
Using atomistic pseudopotential wave functions we calculate the electron and hole charging energies of InAs quantum dots. We find that the charging energies depend strongly on the dielectric constant epsilon_out of the surrounding material,…
A Green's function approach to the inclusive quasielastic ($e,e'$) scattering is presented. The components of the nuclear response are written in terms of the single-particle optical model Green's function. The explicit calculation of the…
This paper introduces the notion of local spectral expansion of a simplicial complex as a possible analogue of spectral expansion defined for graphs. We then show that the condition of local spectral expansion for a complex yields various…
A basic concept to calculate physical features of non-ideal plasmas, such as optical properties, is the spectral function which is linked to the self-energy. We calculate the spectral function for a non-relativistic hydrogen plasma in…
We present a novel, highly efficient yet accurate analytical approximation for the Green's function of a Holstein polaron. It is obtained by summing all the self-energy diagrams, but with each self-energy diagram averaged over the momenta…
We present a comprehensive investigation of electron capture (EC) ratios spanning a broad range of atomic numbers. The study employs a self-consistent computational method that incorporates electron screening, electron correlations, overlap…
We analytically and numerically investigate the emission of high-harmonic radiation from model solids by intense few-cycle mid-infrared laser pulses. In single-active-electron approximation, we expand the active electron's wavefunction in a…
We derive an approximate local density functional for the exchange-correlation energy to be used in density-functional calculations of two-dimensional systems. In the derivation we employ the Colle-Salvetti wave function within the scheme…
Radiative corrections to an atom are calculated near a half-space that has arbitrarily-shaped small depositions upon its surface. The method is based on calculation of the classical Green's function of the macroscopic Maxwell equations near…
The essential quantum many-body physics of an ultracold quantum gas relies on the single-particle Green's functions.\ We demonstrate that it can be extracted by the spectrum of electromagnetically induced transparency (EIT).\ The…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…
A system of equations resulting from an approximation of the equation of motion of Green functions for correlated electron systems is usually solved using Matsubara technique. In this work we propose an alternative method which works…
We study inelastic electron tunneling through a molecular junction using the non-equilibrium Green function (NEGF) formalism. The effect of the mutual influence between the phonon and the electron subsystems on the electron tunneling…