Related papers: Cumulant Green's function methods for molecules
Sub-wavelength arrays of quantum emitters offer an efficient free-space approach to coherent light-matter interfacing, using ultracold atoms or two-dimensional solid-state quantum materials. The combination of collectively suppressed…
The many-body problem can in general not be solved exactly, and one of the most prominent approximations is to build perturbation expansions. A huge variety of expansions is possible, which differ by the quantity to be expanded, the…
We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…
Due to non-linear structure, iterative Green's function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular…
We introduce and study the cumulative information generating function, which provides a unifying mathematical tool suitable to deal with classical and fractional entropies based on the cumulative distribution function and on the survival…
This paper introduces a new Windowed Green Function (WGF) method for the numerical integral-equation solution of problems of electromagnetic scattering by obstacles in presence of dielectric or conducting half-planes. The WGF method, which…
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
The Complex Kohn variational method for electron-polyatomic molecule scattering is formulated using an overset grid representation of the scattering wave function. The overset grid consists of a central grid and multiple dense,…
The problem of constructing a guaranteed convergent sequence of corrections to the Hartree--Fock ground state energy of a molecule without storing the many-electron wave function is considered. Several methods based on cumulants are…
In this article we derive the lattice Green Functions (GFs) of graphene using a Tight Binding Hamiltonian incorporating both first and second nearest neighbour hoppings and allowing for a non-orthogonal electron wavefunction overlap. It is…
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…
We introduce diagrammatic technique for Hubbard nonequilibrium Green functions (NEGF). The formulation is an extension of equilibrium considerations for strongly correlated lattice models to description of current carrying molecular…
We investigate the performance of the GW approximation by comparison to exact results for small model systems. The role of the chemical potentials in Dyson's equation as well as the consequences of numerical resonance broadening are…
A strong-coupling expansion for models of correlated electrons in any dimension is presented. The method is applied to the Hubbard model in $d$ dimensions and compared with numerical results in $d=1$. Third order expansion of the Green…
We develop a Green's function based mean-field theory for coherent mixing of matter- and light-waves. To demonstrate the utility of this approach, we analyse a co-propagating Raman matter-wave amplifier. We find that for a given laser…
Ab initio GW calculations are a standard method for computing the spectroscopic properties of many materials. The most computationally expensive part in conventional implementations of the method is the generation and summation over the…
This work reports the conditions under which weak scattering assumptions can be applied in a beam loaded by multiple resonators supporting both longitudinal and flexural waves. The work derives the equations of motion of a one-dimensional…
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…
The determination of ultra-long-range molecular potential curves has been reformulated using the Coulomb Greens function to give a solution in terms of the roots of an analytical determinantal equation. For a system consisting of one…
Nonequilibrium Green's functions represent underutilized means of studying the time evolution of quantum many-body systems. In view of a rising computer power, an effort is underway to apply the Green's functions formalism to the dynamics…