Related papers: Dynamical local connector approximation for electr…
We derive a message passing method for computing the spectra of locally tree-like networks and an approximation to it that allows us to compute closed-form expressions or fast numerical approximates for the spectral density of random graphs…
Real-space picture of electron recollision with the parent ion guides our understanding of the highly nonlinear response of atoms and molecules to intense low-frequency laser fields. It is also among several leading contestants for the…
A major obstacle for computing optical spectra of solids is the lack of reliable approximations for capturing excitonic effects within time-dependent density-functional theory. We show that the trustful prediction of strongly bound…
In this paper there is presented method for ab initio calculation of the phonon spectra. The method is based upon a direct calculation of the dynamical matrix via second derivatives of the total energy. The pseudopotential technique in…
During the last few years, it has become more and more clear that functionals of the meta generalized gradient approximation (MGGA) are more accurate than GGA functionals for the geometry and energetics of electronic systems. However, MGGA…
By introducing multipe-site correlation functions, we propose a hierarchical Green function approach, and apply it to study the characteristic properties of a 2D square lattice Hubbard model by solving the equation of motions of a…
By introducing a phase field and solving the eigen-functional equation of particles, we obtain the exact expressions of the ground state energy as a functional of the particle density for interacting electron/boson systems, and a…
Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds…
The electronic response of a two-dimensional (2D) electron system represents a key quantity in discussing one-electron properties of electrons in semiconductor heterojunctions, on the surface of liquid helium and in copper-oxide planes of…
An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
The non-relativistic electronic Hamiltonian, H(a)= Hkin + Hne + aHee, extended with coupling strength parameter (a), allows to switch the electron-electron repulsion energy off and on. First, the easier a=0 case is solved and the solution…
An efficient numerical quadrature is proposed for the approximate calculation of the potential energy in the context of pseudo potential electronic structure calculations with Daubechies wavelet and scaling function basis sets. Our…
It turned out that the set of the fixed points is not necessarily the same as the set of the local minima of the energy functional. It depends on the diagonal elements of the connection matrix. The simple method which allows to cut off…
We address the question of the degree of spatial non-locality of the self energy in the iron-based superconductors, a subject which is receiving considerable attention. Using LiFeAs as a prototypical example, we extract the self energy from…
In this work we include electron-electron interaction beyond Hartree-Fock level in our non-equilibrium Green's function approach by a crude form of GW through the Single Plasmon Pole Approximation. This is achieved by treating all…
The spectral functions are studied in conjunction with the dyadic Green's functions for various media. The dyadic Green's functions are found using the eigenfunction expansion method for homogeneous, inhomogeneous, periodic, lossless,…
We develop numerical methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta…
Recent progress in the formulation of a fully dynamical local approximation to time-dependent Density Functional Theory appeals to the longitudinal and transverse components of the exchange and correlation kernel in the linear…
With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GWGamma scheme that includes a nontrivial vertex function…
The direct current (DC) electric field near the reconnection region has been proposed as an effective mechanism to accelerate protons and electrons in solar flares. A power-law energy spectrum was generally claimed in the simulations of…