Search results for "Hartree–Fock"
showing 10 items of 56 documents
Comparative Hybrid Hartree-Fock-DFT Calculations of ReO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces
2021
Ab initiocalculations of theFcenters in MgF2bulk and on the (001) surface
2012
We present and discuss the results of atomic and electronic structure calculations of the F centers in MgF2 bulk and on the (001) surface. The calculations are based on the B3PW Hartree–Fock and density functional theory hybrid exchange-correlation functional. Most of the electronic density of a missing fluorine ion is localized in the bulk vacancy and a little bit less—in a surface vacancy. It is shown that the electronic F center is a deep donor. The lattice distortion and defect formation energy on the neutral (001) surface and in the bulk are also compared.
The Adhesion Nature of Ag/MgO Interface: Hartree-Fock Study
1996
AbstractThe atomic and electronic structure of the Ag/MgO interface are calculated using the ab initio Hartree-Fock approach and a supercell model. The electronic density distribution is analyzed in detail for isolated and interacting slabs of a metal and MgO. The energetically most favorable adsorption position for Ag atoms is found to be above the O atoms. The binding energy is 0.20 eV (0.41 eV) for one and three Ag layers atop MgO substrate, respectively. The relevant equilibrium Ag-O distance is 2.64 Å(2.41 Å). Neither appreciable charge transfer in the interfacial region, nor considerable population of bonds between the silver layer and the insulating substrate take place. The adhesion…
Muonic Isotope Shifts in the Even Fe Nuclei
1975
Relativistic nuclear structure. II. Finite nuclei.
1990
Adiabatic Time-Dependent Hartree-Fock Calculations of the Optimal Path, the Potential, and the Mass Parameter for Large-Amplitude Collective Motion
1980
The adiabatic time-dependent Hartree-Fock theory is reformulated in order to yield a simple differential equation for the collective path with accompanying simple expressions for the collective mass and the potential. With use of three-dimensional coordinate- and momentum-space techniques and density-dependent interactions, the new adiabatic time-dependent Hartree-Fock formalism is applied to $\ensuremath{\alpha}\ensuremath{-}\ensuremath{\alpha}$ scattering and correspondingly to the fission mode of $^{8}\mathrm{Be}$. In the overlapping region the resulting collective mass deviates strongly from the reduced mass.
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.