Related papers: Self-consistent Green function approach for calcul…
We report on a study of the temperature and Zeeman-coupling-strength dependence of the one-particle Green's function of a two-dimensional (2D) electron gas at Landau level filling factor $\nu =1$ where the ground state is a strong…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
We report extensive all-electron time-dependent density-functional calculations and nonresonant inelastic x-ray scattering measurements of the dynamical structure factor of 3d transition metals. For small wave vectors, a plasmon peak is…
We present theoretical calculations of quasiparticle energies in closed-shell molecules using the GW method. We compare three different approaches: a full-frequency $G_0W_0$ (FF-$G_0W_0$) method with density functional theory (DFT-PBE) used…
The method of the quasiclassical Green's function is used to determine the equilibrium properties of one-dimensional (1D) interacting Fermi systems, in particular, the bulk and the local (near a hard wall) density of states. While this is a…
The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation.…
We present the detailed formalism of the extremely correlated Fermi liquid theory, developed for treating the physics of the t-J model. We start from the exact Schwinger equation of motion for the Greens function for projected electrons,…
This paper gives an introduction to the Keldysh formalism, with emphasis on its usefulness in time-dependent density functional theory. In the first part we introduce the Keldysh contour and the one-particle Green function defined on this…
The method and status of a study to provide numerical, high-precision values of the self-energy level shift in hydrogen and hydrogen-like ions is described. Graphs of the self energy in hydrogen-like ions with nuclear charge number between…
Starting from the full many-body Hamiltonian of interacting electrons the effective self-energy acting on electrons residing in a subspace of the full Hilbert space is derived. This subspace may correspond to, for example, partially filled…
The quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schr\"{o}dinger equation, neglecting the rapid fluctuations of the wave function on the scale of the atomic lattice. For…
We present a complete prescription for the numerical calculation of surface Green's functions and self-energies of semi-infinite quasi-onedimensional systems. Our work extends the results of Sanvito et al. [1] generating a robust algorithm…
An exact representation of the causal QED fermion Green's function, in an arbritrary external electromagnetic field, derived by Fried, Gabellini and McKellar, and which naturally allows for non-perturbative approximations, is here used to…
A novel, general Green's function technique for elastic spin-dependent transport calculations is presented, which (i) scales linearly with system size and (ii) allows straightforward application to general tight-binding Hamiltonians (spd in…
The Green functions play a big role in the calculation of the local density of states of the carbon nanostructures. We investigate their nature for the variously oriented and disclinated graphene-like surface. Next, we investigate the case…
Self-energy-functional theory is a formal framework which allows to derive non-perturbative and thermodynamically consistent approximations for lattice models of strongly correlated electrons from a general dynamical variational principle.…
A numerical method for calculation electronic structure of a nanosystem composed of a pseudoisocyanine (PIC) molecule assembled on a silver nanoparticle is developed. The electronic structure of the silver nanoparticle containing 125 atoms…
The many-body Green's function theory with the random-phase approximation is applied to the study of easy-plane spin-1/2 ferromagnets in an in-plane magnetic field. We demonstrate that the usual procedure, in which only the three Green's…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
We use the effective-mass approximation and the density-functional theory with the local-density approximation for modeling two-dimensional nano-structures connected phase-coherently to two infinite leads. Using the non-equilibrium Green's…