Search results for "Hartree"
showing 10 items of 85 documents
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…
Large two-dimensional electronic systems: Self-consistent energies and densities at low cost
2013
We derive a self-consistent local variant of the Thomas-Fermi approximation for (quasi-) two-dimensional (2D) systems by localizing the Hartree term. The scheme results in an explicit orbital-free representation of the electron density and energy in terms of the external potential, the number of electrons, and the chemical potential determined upon normalization. We test the method over a variety 2D nanostructures by comparing to the Kohn-Sham 2D local-density approximation (LDA) calculations up to 600 electrons. Accurate results are obtained in view of the negligible computational cost. We also assess a local upper bound for the Hartree energy. Peer reviewed
Landau parameters for energy density functionals generated by local finite-range pseudopotentials
2017
In Landau theory of Fermi liquids, the particle-hole interaction near the Fermi energy in different spin-isospin channels is probed in terms of an expansion over the Legendre polynomials. This provides a useful and efficient way to constrain properties of nuclear energy density functionals in symmetric nuclear matter and finite nuclei. In this study, we present general expressions for Landau parameters corresponding to a two-body central local regularized pseudopotential. We also show results obtained for two recently adjusted NLO and N$^2$LO parametrizations. Such pseudopotentials will be used to determine mean-field and beyond-mean-field properties of paired nuclei across the entire nucle…
Linear response theory and neutrino mean free path using Brussels-Montreal Skyrme functionals
2014
The Brussels-Montreal Skyrme functionals have been successful in describing properties of both finite nuclei and infinite homogeneous nuclear matter. In their latest version, these functionals have been equipped with two extra density-dependent terms in order to reproduce simultaneously ground state properties of nuclei and infinite nuclear matter properties while avoiding at the same time the arising of ferromagnetic instabilities. In the present article, we extend our previous results of the linear response theory to include such extra terms at both zero and finite temperature in pure neutron matter. The resulting formalism is then applied to derive the neutrino mean free path. The predic…
Solution of universal nonrelativistic nuclear DFT equations in the Cartesian deformed harmonic-oscillator basis. (IX) HFODD (v3.06h) : a new version …
2021
We describe the new version (v3.06h) of the code HFODD that solves the universal nonrelativistic nuclear DFT Hartree-Fock or Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we implemented the following new features: (i) zero-range three- and four-body central terms, (ii) zero-range three-body gradient terms, (iii) zero-range tensor terms, (iv) zero-range isospin-breaking terms, (v) finite-range higher-order regularized terms, (vi) finite-range separable terms, (vii) zero-range two-body pairing terms, (viii) multi-quasiparticle blocking, (ix) Pfaffian overlaps, (x) particle-number and parity symmetry restoration, (xi) axializatio…
Muonic Isotope Shifts in the Even Fe Nuclei
1975
Probing the gateway to superheavy nuclei in cranked relativistic Hartree-Bogoliubov theory
2003
The cranked relativistic Hartree+Bogoliubov theory has been applied for a systematic study of the nuclei around 254No, the heaviest nuclei for which detailed spectroscopic data are available. The deformation, rotational response, pairing correlations, quasi-particle and other properties of these nuclei have been studied with different relativistic mean field (RMF) parametrizations. For the first time, the quasi-particle spectra of odd deformed nuclei have been calculated in a fully self-consistent way within the framework of the RMF theory. The energies of the spherical subshells, from which active deformed states of these nuclei emerge, are described with an accuracy better than 0.5 MeV fo…
Relativistic nuclear structure. II. Finite nuclei.
1990
Cranked relativistic Hartree-Bogoliubov theory: Superdeformation in the $A\sim 190$ mass region
2000
A systematic investigation of the yrast superdeformed (SD) rotational bands in even-even nuclei of the $A\sim 190$ mass region has been performed within the framework of the cranked relativistic Hartree-Bogoliubov theory. The particle-hole channel of this theory is treated fully relativistically, while a finite range two-body force of Gogny type is used in the particle-particle (pairing) channel. Using the well established parameter sets NL1 for the Lagrangian and D1S for the Gogny force, very good description of experimental data is obtained with no adjustable parameters.
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.