Related papers: Faddeev Random Phase Approximation for Molecules
Electron-hydrogen scattering is studied in the Faddeev-Merkuriev integral equation approach. The equations are solved by using the Coulomb-Sturmian separable expansion technique. We present $S$- and $P$-wave scattering and reactions cross…
This paper develops an enhanced finite element method for approximating a class of variational problems which exhibit the \textit{Lavrentiev gap phenomenon} in the sense that the minimum values of the energy functional have a nontrivial gap…
Background: One important ingredient for many applications of nuclear physics to astrophysics, nuclear energy, and stockpile stewardship are cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often…
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 proposal is made for reducing the solution of the N-particle Lippmann-Schwinger equation to that of smaller sets of particles. This consists of first writing the N-particle equation in terms of all possible $N/2$-particle…
We study theoretically phonon-assisted relaxation processes in a system consisting of one or two electrons confined in two vertically stacked self-assembled quantum dots. The calculation is based on a k.p approximation for single particle…
In this thesis, I investigate the molecular electronic properties of molecular junctions formed from single molecules. I started my thesis by discusses the main theoretical methods using in this work density functional theory and the green…
A methodology is developed to compute photoionization cross-sections beyond the electric dipole (BED) approximation from response theory, using Gaussian type orbitals and plane waves for the initial and final states, respectively. The…
According to the method of path integral quantization for the canonical constrained system in Faddeev-Senjanovic scheme, we quantize the supersymmetrical electrodynamic system in general situation, and obtain the generating functional of…
We present a calculation of the spectral properties of a single charge doped at a Cu($3d$) site of the Cu-F plane in KCuF$_{3}$. The problem is treated by generating the equations of motion for the Green's function by means of subsequent…
The many-body theory of interacting electrons poses an intrinsically difficult problem that requires simplifying assumptions. For the determination of electronic screening properties of the Coulomb interaction, the Random Phase…
The equilibrium state of a system consisting of a large number of strongly interacting electrons can be characterized by its density operator. This gives a direct access to the ground-state energy or, at finite temperatures, to the free…
Resonant electron transport through a mesoscopic region (quantum dot or single molecule) with electron-phonon interaction is considered at finite voltage. In this case the standard Landauer-B\"uttiker approach cannot be applied. Using the…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Based on a three-potential formalism we propose mathematically well-behaved Faddeev-type integral equations for the atomic three-body problem and descibe their solutions in Coulomb-Sturmian space representation. Although the system contains…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
The implementation of discontinuous Galerkin finite element methods (DGFEMs) represents a very challenging computational task, particularly for systems of coupled nonlinear PDEs, including multiphysics problems, whose parameters may consist…
DFT calculations yield useful ground-state energies and densities, while Green's function techniques (such as $GW$) are mostly used to produce spectral functions. From the Galitskii-Migdal formula, we extract the exchange-correlation of DFT…
The 3 alpha Faddeev equation using 2 alpha RGM kernel involves redundant components whose contribution to the total wave function completely cancels out. We propose a practical method to solve this Faddeev equation, by eliminating the…
The Fast Multipole Method (FMM) obeys periodic boundary conditions "natively" if it uses a periodic Green function for computing the multipole expansion in the interaction zone of each FMM oct-tree node. One can define the "optimal" Green…