Search results for "Unrestricted Hartree–Fock"
showing 4 items of 4 documents
Linear scaling exchange gradients for Hartree–Fock and hybrid density functional theory
2000
Abstract A new method is introduced which allows to form the exchange part of self-consistent field energy gradients in a way which scales linearly with molecular size for molecules with a non-vanishing HOMO–LUMO gap. This is not only important for Hartree–Fock but as well for the popular hybrid density functional theory methods. The method preserves the optimized integral-driven structure of conventional direct methods. Efficiency and scaling behavior of the new method are illustrated for DNA fragments.
Magnetic field dependence of quantum dot ground states
2008
We study the ground states of a planar quantum dot with N = 5,6,7 electrons, in the presence of a perpendicular magnetic field. Using a spatially unrestricted Hartree Fock technique followed by spin and angular momentum symmetry restoration, chemical potentials are calculated and transitions between different ground states are identified. A spin blockade in the 6 -> 7 transition is found. The structure of the quantum dot wave functions is illustrated by their electron densities. (c) 2007 Elsevier B.V. All rights reserved.
Spin and rotational symmetries in unrestricted Hartree–Fock states of quantum dots
2007
Ground state energies are obtained using the unrestricted Hartree Fock method for up to four interacting electrons parabolically confined in a quantum dot subject to a magnetic field. Restoring spin and rotational symmetries we recover Hund first rule. With increasing magnetic field, crossovers between ground states with different quantum numbers are found for fixed electron number that are not reproduced by the unrestricted Hartree Fock approximation. These are consistent with the ones obtained with more refined techniques. We confirm the presence of a spin blockade due to a spin mismatch in the ground states of three and four electrons.
Spin projected unrestricted Hartree-Fock ground states for harmonic quantum dots
2008
We report results for the ground state energies and wave functions obtained by projecting spatially unrestricted Hartree Fock states to eigenstates of the total spin and the angular momentum for harmonic quantum dots with $N\leq 12$ interacting electrons including a magnetic field states with the correct spatial and spin symmetries have lower energies than those obtained by the unrestricted method. The chemical potential as a function of a perpendicular magnetic field is obtained. Signature of an intrinsic spin blockade effect is found.