Related papers: Variations of the Hartree-Fock fractional-spin err…
We investigate fractional-charge and fractional-spin errors in range-separated density-functional theory. Specifically, we consider the range-separated hybrid (RSH) method which combines long-range Hartree-Fock (HF) exchange with a…
Electronic states with fractional spins arise in systems with large static correlation (strongly correlated systems). Such fractional-spin states are shown to be ensembles of degenerate ground states with normal spins. It is proven here…
The compressibility of a two-dimensional electron system with spin in a spatially correlated random potential and a quantizing magnetic field is investigated. Electron-electron interaction is treated with the Hartree-Fock method. Numerical…
Electron-electron interactions seem to play a surprisingly small role in the description of the integer quantum Hall effect, considering that for just slightly different filling factors the interactions are of utmost importance causing the…
The non-collinear spin-spiral density wave of the uniform electron gas is studied in the framework of Reduced-Density-Matrix-Functional Theory. For the Hartree-Fock approximation, which can be obtained as a limiting case of…
We estimate the prediction sensitivity with respect to Hartree-Fock exchange in approximate density functionals for representative Fe(II) and Fe(III) octahedral complexes. Based on the observation that the range of parameters spanned by the…
External non-uniform magnetic fields acting on molecules induce non-collinear spin-densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the implementation of a…
Very short quantum wires (quantum contacts) exhibit a conductance structure at a value of conductance close to $0.7 \times 2e^2/h$. It is believed that the structure arises due to the electron-electron interaction, and it is also related to…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
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…
We derive the random-phase approximation for spin excitations in general multi-band Hubbard models, starting from a collinear ferromagnetic Hartree-Fock ground state. The results are compared with those of a recently introduced variational…
We numerically simulate the low-energy properties of interacting electrons in a random potential using the Hartree-Fock based exact diagonalization method. In particular, we investigate how the transport properties are influenced by the…
Spin-dependent transport through an interacting single-level quantum dot coupled to ferromagnetic leads with non-collinear magnetizations is analyzed theoretically. The transport properties and average spin of the dot are investigated…
An expression for the square of the spin operator expectation value, \textless{} S^2\textgreater{}, is obtained for a general complex Hartree-Fock (GCHF) wave function and decomposed into four contributions: The main one whose expression is…
We introduce a generic approach to study interaction effects in diffusive or chaotic quantum dots in the Coulomb blockade regime. The randomness of the single-particle wave functions induces randomness in the two-body interaction matrix…
Converged approximate density functional calculations usually do not bind anions, due to large self-interaction error. But Hartree-Fock calculations have no such prob- lem, producing negative HOMO energies. A recently proposed scheme for…
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 consider circular and elliptic quantum dots with parabolic external confinement, containing 0 - 22 electrons and with values of r_s in the range 0 < r_s < 3. We perform restricted and unrestricted Hartree-Fock calculations, and further…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…