相关论文: Ab-initio Green's Functions Calculations of Atoms

The accuracy of the Faddeev random phase approximation (FRPA) method is tested by calculating the total and ionization energies of a set of light atoms up to Ar. Comparisons are made with the results of coupled-cluster singles and doubles…

The Faddeev Random Phase Approximation is a Green's function technique that makes use of Faddeev-equations to couple the motion of a single electron to the two-particle--one-hole and two-hole--one-particle excitations. This method goes…

This Ph.D. thesis derives the equations of the Faddeev Random Phase Approximation (FRPA) and applies the method to a set of small atoms and molecules. The occurence of RPA instabilities in the dissociation limit is addressed in molecules…

The self-consistent Green's functions method is employed to study the spectroscopic factors of quasiparticle states around 16O, 28O, 40Ca and 60Ca. The Faddeev random phase approximation (FRPA) is used to account for the coupling of…

Preliminary ab-initio applications of many-body Green's functions theory to the ground state of He-4 suggest that high accuracy can be achieved in the so-called Faddeev-random-phase-approximation method. We stress the potentialities of this…

Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…

The random phase approximation (RPA) as formulated as an orbital-dependent, fifth-rung functional within the density functional theory (DFT) framework offers a promising approach for calculating the ground-state energies and the derived…

We consider the cumulant expansion of the PAM employing the hybridization as perturbation (Phys. Rev. B 50, 17933 (1994)), and we obtain formally exact one-electron Green's functions (GF). These GF contain effective cumulants that are as…

The spectral function of the closed-shell Neon atom is computed by expanding the electron self-energy through a set of Faddeev equations. This method describes the coupling of single-particle degrees of freedom with correlated two-electron,…

We demonstrate that ground state energies approaching chemical accuracy can be obtained by combining the adiabatic connection fluctuation-dissipation theorem (ACFDT) with time-dependent density functional theory (TDDFT). The key ingredient…

We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation…

A general set of methods is presented for calculating chemical potentials in solid and liquid mixtures using {\em ab initio} techniques based on density functional theory (DFT). The methods are designed to give an {\em ab initio} approach…

The discrete Fourier transform is approximated by summing over part of the terms with corresponding weights. The approximation reduces significantly the requirement for computer memory storage and enhances the numerical computation…

The iterative quasi-particle-random-phase approximation (QRPA) method we previously developed to accurately calculate properties of individual nuclear states is extended so that it can be applied for nuclei with odd numbers of neutrons and…

We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW approximation. This relationship allows us to derive compact equations for the RPA…

The random-phase approximation (RPA) as an approach for computing the electronic correlation energy is reviewed. After a brief account of its basic concept and historical development, the paper is devoted to the theoretical formulations of…

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…

In order to test {\it ab-initio} calculations of light nuclei, we have remeasured lifetimes in $^{10}$Be using the Doppler Shift Attenuation Method (DSAM) following the $^{7}$Li($^7$Li,$\alpha$)$^{10}$Be reaction at 8 and 10 MeV. The new…

The random phase approximation (RPA) for the correlation energy functional of density functional theory has recently attracted renewed interest. Formulated in terms of the Kohn-Sham (KS) orbitals and eigenvalues, it promises to resolve some…

We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (NV$^-$) and the silicon-vacancy (SiV$^0$) centers in diamond…