Related papers: Single-Particle Green Function Approach and Correl…
For a three-electron system with finite-strength interactions confined to a one-dimensional harmonic trap, we solve the Schroedinger equation analytically to obtain the exact solutions, from which we construct explicitly the simultaneous…
A new scheme has been proposed to solve the B.E. condenstates in terms of Green's function approach. It has been shown that the radial wave function of two interacting atoms, moving in a common harmonic oscillator potential modified by an…
The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…
For the Hirshfeld-I atom-in-molecule model, associated single-atom energies and interaction energies at the Hartree-Fock level are determined efficiently in one-electron Hilbert space. In contrast to most other approaches, the energy terms…
We present a theoretical method for the design and optimization of quantum corrals with specific electronic properties. Taking advantage that spins are subject to a RKKY interaction that is directly controlled by the scattering of the…
Strong disorder in interacting quantum systems can give rise to the phenomenon of Many-Body Localization (MBL), which defies thermalization due to the formation of an extensive number of quasi local integrals of motion. The one particle…
Quantum transport properties through single polycyclic hydrocarbon molecules attached to two metallic electrodes are studied by the use of Green's function technique. A parametric approach based on the tight-binding model is introduced to…
We introduce a method for accurate quantum chemical calculations based on a simple variational wave function, defined by a single geminal that couples all the electrons into singlet pairs, combined with a real space correlation factor. The…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
Theoretical approaches to the photoionization of few-electron atoms are discussed. These include nonequilibrium Greens functions and wave function based approaches. In particular, the Multiconfiguration Time-Dependent Hartree-Fock method is…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Starting with an accurate pseudopotential description of the single-particle states, and following by configuration-interaction treatment of correlated electrons in vertically coupled, self-assembled InAs/GaAs quantum dot-molecules, we show…
We developed a set of equations to calculate the electronic Green's functions in a T-shaped multi-quantum dot system using the equation of motion method. We model the system using a generalized Anderson Hamiltonian which accounts for {\em…
We propose a computational scheme for the ab initio calculation of Wannier functions (WFs) for correlated electronic materials. The full-orbital Hamiltonian H is projected into the WF subspace defined by the physically most relevant…
Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
A path integral ground state approach has been used to estimate the ground-state energy and structural properties of hydrogen fluoride molecules pinned to a one-dimensional lattice. In the simulations, the molecules are assumed to be rigid,…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
Green's function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant form of the one-electron Green's function based on the…
A nonequilibrium Green's functions (NEGF) approach for spatially inhomogeneous, strongly correlated artificial atoms is presented and applied to compute the time-dependent properties while starting from a (correlated) initial few-electron…
The binding energies of the ground states and several excited states related to single-particle and -hole states in nuclei around ^{16}O are calculated taking charge dependence into account. Effective interactions on the particle basis are…