Related papers: The Hartree-Fock based diagonalization - an effici…
Separating the Coulomb potential into short-range and long-range components enables the use of different electron repulsion integral algorithms for each component. The short-range part can be efficiently computed using the analytical…
The Douglas-Kroll transformed Dirac-Coulomb Hamiltonian is used to describe scalar-relativistic effects in solids. A Hartree-Fock approximation with periodic boundary conditions makes it feasible to use methods originally developed for…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…
Electron transport properties of few-electron open quantum dots within the spin-restricted Hartree-Fock approximation are studied. The self-consistent numerical calculations were performed for a whole device, including the semi-infinite…
Multiconfigurational Hartree-Fock theory is presented and implemented in an investigation of the fragmentation of a Bose-Einstein condensate made of identical bosonic atoms in a double well potential at zero temperature. The approach builds…
We investigate the existence of holomorphic Hartree-Fock solutions using a revised SCF algorithm. We use this algorithm to study the Hartree-Fock solutions for H$_{2}$ and H$_{4}^{2+}$ and report the emergence of holomorphic solutions at…
The spherical Hartree-Fock approximation is applied to the $abinitio$ no-core shell model, with a realistic effective nucleon-nucleon interaction in order to investigate the range of its utility. Hartree-Fock results for binding energies,…
Four-component Dirac Hartree--Fock is an accurate mean-field method for treating molecular systems where relativistic effects are important. However, the computational cost and complexity of the two-electron interaction makes this method…
The correlation of odd electrons in graphene turns out to be significant so that the species should be attributed to correlated ones. This finding profoundly influences the computational strategy addressing it to multireference…
Material science methods aim at developing efficient computational schemes for describing complex many-body effects and how they are revealed in experimentally measurable properties. Bethe-Salpeter equation in the self-consistent…
Fractional-spin errors are inherent in all current approximate density functionals, including Hartree-Fock theory, and their origin has been related to strong static correlation effects. The conventional way to encode fractional-spin…
This is extended version of a previously submitted paper, in which special solutions of the Hartree-Fock (HF) problem for Coulomb interacting electrons, being described by a simple model of the Cu-O planes in La2CuO4, are presented. One of…
We use a Hartree-Fock-Koopmans approach to study spin and interaction effects in a diffusive or chaotic quantum dot. In particular, we derive the statistics of the spacings between successive Coulomb-blockade peaks. We include fluctuations…
We present a time-dependent localized Hartree-Fock density-functional linear response approach for the treatment of photoionization of atomic systems. This approach employs a spin-dependent localized Hartree-Fock (SLHF) exchange potential…
We investigate the Hartree-Fock solutions to H2 in a minimal basis. We note the properties of the solutions and their disappearance with geometry and propose a new method, Holomorphic Hartree-Fock theory, where we modify the SCF equations…
A modified version of the Moller-Plesset approach for obtaining the correlation energy associated to a Hartree-Fock ground state is proposed. The method is tested in a model of interacting fermions that allows for an exact solution. Using…
Recent experiments on quantum dots in the Coulomb Blockade regime have shown how adding successive electrons into a dot modifies the energy spectrum and the wave functions of the electrons already present in the dot. Using a microscopic…
We study the effect of electronic interactions on the addition spectra and on the energy level distributions of two-dimensional quantum dots with weak disorder using the self-consistent Hartree-Fock approximation for spinless electrons. We…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…