Search results for "Tree"
showing 10 items of 1841 documents
Orbital-free energy functional for electrons in two dimensions
2009
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr for three-dimensional systems [R. G. Parr, J. Phys. Chem. 92, 3060 (1988)], and the Thomas-Fermi approximation for the kinetic energy. The freedom from orbitals and from the Hartree integral makes the proposed approximation numerically highly efficient. The total energies obtained for confined two-dimensional systems are in a good agreement with the standard local-density approximation within density-functional theory, and considerably more accurate than …
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.
Gaussian quantum dots of type II in in-plane electric field
2007
The growing interest is recently focusing on QDs of type II, which contrary to type I QDs attract electrons and repulse holes (or conversely). In such QDs an electron-hole pair (Xexciton) can still be traped due to electron-hole Coulomb attraction, resulting in significantly more complex structure of excitonic states. We consider an X exciton in QD of type II defined by electrostatic focusing in a narrow quantum well, in the presence of additional external in-plane electric field. The dependence of PL spectrum on dot size and in-plane electric field is analysed within the Hartree approach for model planar Gaussian confinement. The exciton ground state and its energy red-shift are found as a…
On the theoretical analysis of the lowest many-electron states for cyclic zigzag graphene nano-ribbons
2014
We have calculated the optical and magnetic properties of the four lowest many-body states for cyclic zigzag graphene nano-ribbons (GNRs). The results have been obtained within the semi-empirical restricted frozen Hartree?Fock approximation. Firstly, we obtained one-determinant numerical and analytical coincident results. We detected the existence of two degenerate open-shell molecular orbitals (MOs) o, o?. Due to this degeneracy, some of the mentioned results do depend on any (arbitrary) orthogonal transformation between these two MOs. We have improved these preliminary results by using linear combinations of two determinants, which are eigenfunctions of the operators, which commute with t…
General Hartree–Fock method and symmetry breaking in quantum dots
2010
Interaction and correlation effects in quantum dots play a fundamental role in defining both their equilibrium and transport properties. Numerical methods are commonly employed to study such systems. In this paper we present a two-step approach in which a Hartree-Fock method, with explicit symmetry breaking, is followed by a projection technique for symmetry restoration. Three different Hartree-Fock implementations, with an increasing degree of symmetry breaking, are introduced and applied to the study of interacting planar dots with N = 3 and 6, electrons in the presence of a perpendicular magnetic field. In addition to the restricted and unrestricted techniques already employed for quantu…
ASOHF: a new adaptive spherical overdensity halo finder
2010
We present and test a new halo finder based on the spherical overdensity (SO) method. This new adaptive spherical overdensity halo finder (ASOHF) is able to identify dark matter haloes and their substructures (subhaloes) down to the scales allowed by the analysed simulations. The code has been especially designed for the adaptive mesh refinement cosmological codes, although it can be used as a stand-alone halo finder for N-body codes. It has been optimised for the purpose of building the merger tree of the haloes. In order to verify the viability of this new tool, we have developed a set of bed tests that allows us to estimate the performance of the finder. Finally, we apply the halo finder…
Towards the Hartree-Fock and coupled-cluster singles and doubles basis set limit: A study of various models that employ single excitations into a com…
2010
In explicitly correlated coupled-cluster singles and doubles [CCSD(F12)] calculations, the basis set incompleteness error in the double excitations is reduced to such an extent that the error in the Hartree–Fock energy and the error in the single excitations become important. Using arguments from perturbation theory to systematically truncate the coupled-cluster singles and CCSD(F12) Lagrangians, a series of coupled-cluster models are proposed and studied that reduce these basis set incompleteness errors through additional single excitations into a complementary auxiliary basis. Convergence with model and size of complementary basis is rapid and there appears to be no need to go beyond seco…
Ferromagnetism of the Hubbard Model at Strong Coupling in the Hartree-Fock Approximation
2005
As a contribution to the study of Hartree-Fock theory we prove rigorously that the Hartree-Fock approximation to the ground state of the d-dimensional Hubbard model leads to saturated ferromagnetism when the particle density (more precisely, the chemical potential mu) is small and the coupling constant U is large, but finite. This ferromagnetism contradicts the known fact that there is no magnetization at low density, for any U, and thus shows that HF theory is wrong in this case. As in the usual Hartree-Fock theory we restrict attention to Slater determinants that are eigenvectors of the z-component of the total spin, {S}_z = sum_x n_{x,\uparrow} - n_{x,\downarrow}, and we find that the ch…
Bounding effective operators at the one-loop level: the case of four-fermion neutrino interactions
1994
The contributions of non-standard four-neutrino contact interactions to electroweak observables are considered at the one-loop level by using the effective quantum field theory. The analysis is done in terms of three unknown parameters: the strength of the non-standard neutrino interactions, $\tilde{F}$, an additional derivative coupling needed to renormalize the divergent contributions that appear when the four-neutrino interactions are used at the loop level and a non-standard non-derivative $Z$-${\bar\nu} \nu$ coupling. Then, the precise measurements of the invisible width of the $Z$-boson at LEP and the data on the neutrino deep-inelastic scattering yield the result $\tilde{F} = (-100 \…
Multicomponent density-functional theory for time-dependent systems
2007
We derive the basic formalism of density functional theory for time-dependent electron-nuclear systems. The basic variables of this theory are the electron density in body-fixed frame coordinates and the diagonal of the nuclear N-body density matrix. The body-fixed frame transformation is carried out in order to achieve an electron density that reflects the internal symmetry of the system. We discuss the implications of this body-fixed frame transformation and establish a Runge-Gross-type theorem and derive Kohn-Sham equations for the electrons and nuclei. We illustrate the formalism by performing calculations on a one-dimensional diatomic molecule for which the many-body Schrodinger equati…