Search results for "Hartree"
showing 10 items of 85 documents
Improved Limits on Axionlike-Particle-Mediated P , T -Violating Interactions between Electrons and Nucleons from Electric Dipole Moments of Atoms and…
2018
In the presence of P, T-violating interactions, the exchange of axionlike particles between electrons and nucleons in atoms and molecules induces electric dipole moments (EDMs) of atoms and molecules. We perform calculations of such axion-exchange-induced atomic EDMs using the relativistic Hartree-Fock-Dirac method including electron core polarization corrections. We present analytical estimates to explain the dependence of these induced atomic EDMs on the axion mass and atomic parameters. From the experimental bounds on the EDMs of atoms and molecules, including ^{133}Cs, ^{205}Tl, ^{129}Xe, ^{199}Hg, ^{171}Yb^{19}F, ^{180}Hf^{19}F^{+}, and ^{232}Th^{16}O, we constrain the P, T-violating s…
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.
Solution of the Skyrme–Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis.
2012
We describe the new version (v2.38j) of the code hfodd which solves the nuclear SkyrmeHartree-Fock or Skyrme-Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented: (i) projection on good angular momentum (for the Hartree-Fock states), (ii) calculation of the GCM kernels, (iii) calculation of matrix elements of the Yukawa interaction, (iv) the BCS solutions for statedependent pairing gaps, (v) the HFB solutions for broken simplex symmetry, (vi) calculation of Bohr deformation parameters, (vii) constraints on the Schiff moments and scalar multipole moments, (viii) the D T transformations and rotations of wave functio…
A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
2005
The frequency-dependent polarizabilities and hyperpolarizabilities of HF, CO, H2O and para-nitroaniline calculated by density-functional theory are compared with accurate coupled-cluster results. Whereas the local-density approximation and the generalized gradient approximation (BLYP) perform very similarly and overestimate polarizabilities and, in particular, the hyperpolarizabilities, hybrid density-functional theory (B3LYP) performs better and produces results similar to those obtained by coupled-cluster singles-and-doubles theory. Comparisons are also made for singlet excitation energies, calculated using linear response theory.
First-principles and semiempirical Hartree-Fock calculations for F centers in KNbO3 and Li impurities in KTaO3
1998
The LMTO method based on the density-functional theory and the semi-empirical INDO method based on the Hartree--Fock formalism are used for the supercell study of the F centers in cubic and orthorhombic ferroelectric KNbO3 crystals. Two electrons are found to be considerably delocalized even in the ground state of the defect. The absorption energies were calculated by means of the INDO method using the Delta-SCF scheme after a relaxation of atoms surrounding the F center. As an example of another type of point defect in perovskite, an isolated Li impurity in KTaO3 as well as interacting Li pairs are considered in the supercell approach, using the supercells of up to 270 atoms. The off-cente…
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…