Search results for "binding"
showing 10 items of 3896 documents
Deformations of quasi-two-dimensional electron gas clusters
1998
Shell effects and Jahn-Teller deformations of quasi-two-dimensional jellium droplets are studied. Utilizing the ultimate jellium assumption, previously successfully used for three-dimensional systems, we calculate unrestricted shape relaxations and binding energies of the ground-state and the lowest isomers, using the methods of density-functional theory in the local spin-density approximation. Strong variations with particle number are found in the shape of the droplets. In particular, for certain magic electron numbers the shapes show triangular or circular symmetry, while for other electron numbers, more complicated symmetries are found. We finally show that from a more simple ``billiard…
Revised periodic boundary conditions: Fundamentals, electrostatics, and the tight-binding approximation
2011
Many nanostructures today are low-dimensional and flimsy, and therefore get easily distorted. Distortion-induced symmetry-breaking makes conventional, translation-periodic simulations invalid, which has triggered developments for new methods. Revised periodic boundary conditions (RPBC) is a simple method that enables simulations of complex material distortions, either classically or quantum-mechanically. The mathematical details of this easy-to-implement approach, however, have not been discussed before. Therefore, in this paper we summarize the underlying theory, present the practical details of RPBC, especially related to a non-orthogonal tight-binding formulation, discuss selected featur…
On the lower bound on the exchange-correlation energy in two dimensions
2010
We study the properties of the lower bound on the exchange-correlation energy in two dimensions. First we review the derivation of the bound and show how it can be written in a simple density-functional form. This form allows an explicit determination of the prefactor of the bound and testing its tightness. Next we focus on finite two-dimensional systems and examine how their distance from the bound depends on the system geometry. The results for the high-density limit suggest that a finite system that comes as close as possible to the ultimate bound on the exchange-correlation energy has circular geometry and a weak confining potential with a negative curvature. Fil: Räsänen, Esa. Universi…
Tight-Binding Model for Spontaneous Magnetism of Quantum Dot Lattices
2003
We use a simple tight-binding model to study the magnetism of two-dimensional quantum dot lattices with 1 to 12 electrons per dot. The results show that in the middle of an electron shell the lattice favours antiferromagnetism while with nearly empty or full shells ferromagnetism is favoured. The size of the antiferromagnetic region increases with the coordination number of the dot. A one-dimensional dot lattice shows a spin-Peierls transition. The results for a square lattice are in good agreement with density functional calculations of Koskinen et al.
Spin-orbit and tensor mean-field effects on spin-orbit splitting including self-consistent core polarizations
2008
A new strategy of fitting the coupling constants of the nuclear energy density functional is proposed, which shifts attention from ground-state bulk to single-particle properties. The latter are analyzed in terms of the bare single-particle energies and mass, shape, and spin core-polarization effects. Fit of the isoscalar spin-orbit and both isoscalar and isovector tensor coupling constants directly to the f5/2-f7/2 spin-orbit splittings in 40Ca, 56Ni, and 48Ca is proposed as a practical realization of this new programme. It is shown that this fit requires drastic changes in the isoscalar spin-orbit strength and the tensor coupling constants as compared to the commonly accepted values but i…
The Negele-Vautherin density matrix expansion applied to the Gogny force
2010
We use the Negele-Vautherin density matrix expansion to derive a quasi-local density functional for the description of systems of fermions interacting with short-ranged interactions composed of arbitrary finite-range central, spin-orbit, and tensor components. Terms that are absent in the original Negele-Vautherin approach owing to the angle averaging of the density matrix are fixed by employing a gauge invariance condition. We obtain the Kohn-Sham interaction energies in all spin-isospin channels, including the exchange terms, expressed as functions of the local densities and their derivatives up to second (next to leading) order. We illustrate the method by determining the coupling consta…
Nuclear energy density optimization: Shell structure
2013
Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. In this work, we propose a new parameterization UNEDF2 of the Skyrme energy density functional. The functional optimization is carried out using the POUNDerS optimization algorithm within the framework of the Skyrme Hartree-Fock-Bogoliubov theory. Compared to the previous parameterization UNEDF1, restrictions on the tensor term of the energy density have been lifted, yielding a very general form of the energy density functional up to second order in derivatives of the one-body density matrix. In order to impose c…
One-neutron halo structure by the ratio method
2011
We present a new observable to study halo nuclei. This new observable is a particular ratio of angular distributions for elastic breakup and scattering. For one-neutron halo nuclei, it is shown to be independent of the reaction mechanism and to provide significant information about the structure of the projectile, including binding energy, partial-wave configuration, and radial wave function of the halo. This observable offers new capabilities for the study of nuclear structure far from stability.
Study of Basic Nuclear Properties of Highly-Charged, Unstable Nuclei at the SIS-FRS-ESR Complex
2004
Recent progress in experiments with exotic nuclear beams at the SIS-FRS-ESR facility is summarized. New results on gross properties of exotic nuclei like binding energy, half-lives, and decay modes are presented. A brief outlook to future experiments is given.
A Study of the Nuclear Structure at High Energy and Low Spin
1983
A novel method to study nuclear structure at low spin as a function of temperature is developed and used on 146,148Sm, 154,156Gd and 160,162Dy, by means of the (3He, α) reaction. The nuclear level density for a wide energy range is also studied. The γ-multiplicities and the first generation γ-ray spectra indicate a structure change in deformed nuclei at about 6 MeV.