Related papers: Real Space Hartree-Fock Configuration Interaction …
Two different approximation schemes for the self-consistent solution of the relativistic Brueckner-Hartree-Fock equation for finite nuclei are discussed using realistic One-Boson-Exchange potentials. In a first scheme, the effects of…
We present a robust, ab initio method for addressing atom-light interactions and apply it to photoionization of argon. We use a close-coupling ansatz constructed on a multi-configurational Hartree-Fock description of localized states and…
We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave…
Time-dependent Hartree-Fock theory is used to describe density oscillations of symmetry-unrestricted two-dimensional nanostructures. In the small amplitude limit the results reproduce those obtained within a perturbative approach such as…
A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of…
Ground state energies and decay widths of particle unstable nuclei are calculated within the Hartree-Fock approximation by performing a complex scaling of the many-body Hamiltonian. Through this transformation, the wave functions of the…
We perform Hartree-Fock calculations to show that quantum dots (i.e. two dimensional systems of up to twenty interacting electrons in an external parabolic potential) undergo a gradual transition to a spin-polarized Wigner crystal with…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
We develop a new method of implementing the Hartree-Fock calculations. A class of Gaussian bases is assumed, which includes the Kamimura-Gauss basis-set as well as the set equivalent to the harmonic-oscillator basis-set. By using the…
While Hartree-Fock theory is well established as a fundamental approximation for interacting fermions, it has been unclear how to describe corrections to it due to many-body correlations. In this paper we start from the Hartree-Fock state…
The multiconfigurational time-dependent Hartree-Fock equations are discussed and solved for a one-dimensional model of the Helium atom. Results for the ground state energy and two-particle density as well as the absorption spectrum are…
Using a Hartree-Fock mesh method and a configuration interaction approach based on a generalized Gaussian basis set we investigate the behaviour of the exchange and correlation energies of small atoms and molecules, namely th e helium and…
We compute the ground state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a non-relativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb…
The density-constrained time-dependent Hartree-Fock (DC-TDHF) theory is a fully microscopic approach for calculating heavy-ion interaction potentials and fusion cross sections below and above the fusion barrier. We discuss recent…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…
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 new approach, motivated by Fock space localization, for constructing a reduced many-particle Hilbert space is proposed and tested. The self-consistent Hartree-Fock (SCHF) approach is used to obtain a single-electron basis from which the…
The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and…