706 research outputs found
Gradient Symplectic Algorithms for Solving the Radial Schrodinger Equation
The radial Schrodinger equation for a spherically symmetric potential can be
regarded as a one dimensional classical harmonic oscillator with a
time-dependent spring constant. For solving classical dynamics problems,
symplectic integrators are well known for their excellent conservation
properties. The class of {\it gradient} symplectic algorithms is particularly
suited for solving harmonic oscillator dynamics. By use of Suzuki's rule for
decomposing time-ordered operators, these algorithms can be easily applied to
the Schrodinger equation. We demonstrate the power of this class of gradient
algorithms by solving the spectrum of highly singular radial potentials using
Killingbeck's method of backward Newton-Ralphson iterations.Comment: 19 pages, 10 figure
Pairing correlations beyond the mean field
We discuss dynamical pairing correlations in the context of configuration
mixing of projected self-consistent mean-field states, and the origin of a
divergence that might appear when such calculations are done using an energy
functional in the spirit of a naive generalized density functional theory.Comment: Proceedings of the XIII Nuclear Physics Workshop ``Maria and Pierre
Curie'' on ``Pairing and beyond - 50 years of the BCS model'', held at
Kazimierz Dolny, Poland, September 27 - October 1, 2006. Int. J. Mod. Phys.
E, in prin
A simple parameter-free one-center model potential for an effective one-electron description of molecular hydrogen
For the description of an H2 molecule an effective one-electron model
potential is proposed which is fully determined by the exact ionization
potential of the H2 molecule. In order to test the model potential and examine
its properties it is employed to determine excitation energies, transition
moments, and oscillator strengths in a range of the internuclear distances, 0.8
< R < 2.5 a.u. In addition, it is used as a description of an H2 target in
calculations of the cross sections for photoionization and for partial
excitation in collisions with singly-charged ions. The comparison of the
results obtained with the model potential with literature data for H2 molecules
yields a good agreement and encourages therefore an extended usage of the
potential in various other applications or in order to consider the importance
of two-electron and anisotropy effects.Comment: 8 pages, 6 figure
Density Functional Theory versus the Hartree Fock Method: Comparative Assessment
We compare two different approaches to investigations of many-electron
systems. The first is the Hartree-Fock (HF) method and the second is the
Density Functional Theory (DFT). Overview of the main features and peculiar
properties of the HF method are presented. A way to realize the HF method
within the Kohn-Sham (KS) approach of the DFT is discussed. We show that this
is impossible without including a specific correlation energy, which is defined
by the difference between the sum of the kinetic and exchange energies of a
system considered within KS and HF, respectively. It is the nonlocal exchange
potential entering the HF equations that generates this correlation energy. We
show that the total correlation energy of a finite electron system, which has
to include this correlation energy, cannot be obtained from considerations of
uniform electron systems. The single-particle excitation spectrum of
many-electron systems is related to the eigenvalues of the corresponding KS
equations. We demonstrate that this spectrum does not coincide in general with
the eigenvalues of KS or HF equations.Comment: 16 pages, Revtex, no figure
From Microscales to Macroscales in 3D: Selfconsistent Equation of State for Supernova and Neutron Star Models
First results from a fully self-consistent, temperature-dependent equation of
state that spans the whole density range of neutron stars and supernova cores
are presented. The equation of state (EoS) is calculated using a mean-field
Hartree-Fock method in three dimensions (3D). The nuclear interaction is
represented by the phenomenological Skyrme model in this work, but the EoS can
be obtained in our framework for any suitable form of the nucleon-nucleon
effective interaction. The scheme we employ naturally allows effects such as
(i) neutron drip, which results in an external neutron gas, (ii) the variety of
exotic nuclear shapes expected for extremely neutron heavy nuclei, and (iii)
the subsequent dissolution of these nuclei into nuclear matter. In this way,
the equation of state is calculated across phase transitions without recourse
to interpolation techniques between density regimes described by different
physical models. EoS tables are calculated in the wide range of densities,
temperature and proton/neutron ratios on the ORNL NCCS XT3, using up to 2000
processors simultaneously.Comment: 6 pages, 11 figures. Published in conference proceedings Journal of
Physics: Conference Series 46 (2006) 408. Extended version to be submitted to
Phys. Rev.
Angular versus radial correlation effects on momentum distributions of light two-electron ions
We investigate different correlation mechanisms for two-electron systems and
compare their respective effects on various electron distributions. The
simplicity of the wave functions used allows for the derivation of closed-form
analytical expressions for all electron distributions. Among other features, it
is shown that angular and radial correlation mechanisms have opposite effects
on Compton profiles at small momenta.Comment: 22 pages, 5 figures, 3 tabl
Quantum calculations of Coulomb reorientation for sub-barrier fusion
Classical mechanics and Time Dependent Hartree-Fock (TDHF) calculations of
heavy ions collisions are performed to study the rotation of a deformed nucleus
in the Coulomb field of its partner. This reorientation is shown to be
independent on charges and relative energy of the partners. It only depends
upon the deformations and inertias. TDHF calculations predict an increase by
30% of the induced rotation due to quantum effects while the nuclear
contribution seems negligible. This reorientation modifies strongly the fusion
cross-section around the barrier for light deformed nuclei on heavy collision
partners. For such nuclei a hindrance of the sub-barrier fusion is predicted.Comment: accepted for publication in Physical Review Lette
The evolution operator of the Hartree-type equation with a quadratic potential
Based on the ideology of the Maslov's complex germ theory, a method has been
developed for finding an exact solution of the Cauchy problem for a
Hartree-type equation with a quadratic potential in the class of
semiclassically concentrated functions. The nonlinear evolution operator has
been obtained in explicit form in the class of semiclassically concentrated
functions. Parametric families of symmetry operators have been found for the
Hartree-type equation. With the help of symmetry operators, families of exact
solutions of the equation have been constructed. Exact expressions are obtained
for the quasi-energies and their respective states. The Aharonov-Anandan
geometric phases are found in explicit form for the quasi-energy states.Comment: 23 pege
Berry phases for the nonlocal Gross-Pitaevskii equation with a quadratic potential
A countable set of asymptotic space -- localized solutions is constructed by
the complex germ method in the adiabatic approximation for the nonstationary
Gross -- Pitaevskii equation with nonlocal nonlinearity and a quadratic
potential. The asymptotic parameter is 1/T, where is the adiabatic
evolution time.
A generalization of the Berry phase of the linear Schr\"odinger equation is
formulated for the Gross-Pitaevskii equation. For the solutions constructed,
the Berry phases are found in explicit form.Comment: 13 pages, no figure
Optimal use of time dependent probability density data to extract potential energy surfaces
A novel algorithm was recently presented to utilize emerging time dependent
probability density data to extract molecular potential energy surfaces. This
paper builds on the previous work and seeks to enhance the capabilities of the
extraction algorithm: An improved method of removing the generally ill-posed
nature of the inverse problem is introduced via an extended Tikhonov
regularization and methods for choosing the optimal regularization parameters
are discussed. Several ways to incorporate multiple data sets are investigated,
including the means to optimally combine data from many experiments exploring
different portions of the potential. Results are presented on the stability of
the inversion procedure, including the optimal combination scheme, under the
influence of data noise. The method is applied to the simulated inversion of a
double well system.Comment: 34 pages, 5 figures, LaTeX with REVTeX and Graphicx-Package;
submitted to PhysRevA; several descriptions and explanations extended in Sec.
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