202 research outputs found
Nuclear energy density optimization: Shell structure
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 constraints on all the parameters of the functional, selected data on
single-particle splittings in spherical doubly-magic nuclei have been included
into the experimental dataset. The agreement with both bulk and spectroscopic
nuclear properties achieved by the resulting UNEDF2 parameterization is
comparable with UNEDF1. While there is a small improvement on single-particle
spectra and binding energies of closed shell nuclei, the reproduction of
fission barriers and fission isomer excitation energies has degraded. As
compared to previous UNEDF parameterizations, the parameter confidence interval
for UNEDF2 is narrower. In particular, our results overlap well with those
obtained in previous systematic studies of the spin-orbit and tensor terms.
UNEDF2 can be viewed as an all-around Skyrme EDF that performs reasonably well
for both global nuclear properties and shell structure. However, after adding
new data aiming to better constrain the nuclear functional, its quality has
improved only marginally. These results suggest that the standard Skyrme energy
density has reached its limits and significant changes to the form of the
functional are needed.Comment: 18 pages, 13 figures, 12 tables; resubmitted for publication to Phys.
Rev. C after second review by refere
An optimized chiral nucleon-nucleon interaction at next-to-next-to-leading order
We optimize the nucleon-nucleon interaction from chiral effective field
theory at next-to-next- to-leading order. The resulting new chiral force
NNLOopt yields \chi^2 \approx 1 per degree of freedom for laboratory energies
below approximately 125 MeV. In the A = 3, 4 nucleon systems, the contributions
of three-nucleon forces are smaller than for previous parametrizations of
chiral interactions. We use NNLOopt to study properties of key nuclei and
neutron matter, and demonstrate that many aspects of nuclear structure can be
understood in terms of this nucleon-nucleon interaction, without explicitly
invoking three-nucleon forces.Comment: 6 pages, 4 figure
One-nucleon transfer reactions and the optical potential
We provide a summary of new developments in the area of direct reaction
theory with a particular focus on one-nucleon transfer reactions. We provide a
status of the methods available for describing (d,p) reactions. We discuss the
effects of nonlocality in the optical potential in transfer reactions. The
results of a purely phenomenological potential and the optical potential
obtained from the dispersive optical model are compared; both point toward the
importance of including nonlocality in transfer reactions explicitly. Given the
large ambiguities associated with optical potentials, we discuss some new
developments toward the quantification of this uncertainty. We conclude with
some general comments and a brief account of new advances that are in the
pipeline.Comment: 7 pages, 5 figures, proceedings for the 14th International Conference
on Nuclear Reaction Mechanisms, Varenna, June 201
Computing Heavy Elements
Reliable calculations of the structure of heavy elements are crucial to
address fundamental science questions such as the origin of the elements in the
universe. Applications relevant for energy production, medicine, or national
security also rely on theoretical predictions of basic properties of atomic
nuclei. Heavy elements are best described within the nuclear density functional
theory (DFT) and its various extensions. While relatively mature, DFT has never
been implemented in its full power, as it relies on a very large number (~
10^9-10^12) of expensive calculations (~ day). The advent of leadership-class
computers, as well as dedicated large-scale collaborative efforts such as the
SciDAC 2 UNEDF project, have dramatically changed the field. This article gives
an overview of the various computational challenges related to the nuclear DFT,
as well as some of the recent achievements.Comment: Proceeding of the Invited Talk given at the SciDAC 2011 conference,
Jul. 10-15, 2011, Denver, C
Nuclear energy density optimization: Large deformations
A new Skyrme-like energy density suitable for studies of strongly elongated
nuclei has been determined in the framework of the Hartree-Fock-Bogoliubov
theory using the recently developed model-based, derivative-free optimization
algorithm POUNDerS. A sensitivity analysis at the optimal solution has revealed
the importance of states at large deformations in driving the parameterization
of the functional. The good agreement with experimental data on masses and
separation energies, achieved with the previous parameterization UNEDF0, is
largely preserved. In addition, the new energy density UNEDF1 gives a much
improved description of the fission barriers in 240Pu and neighboring nuclei.Comment: 16 pages, 11 figures, accepted for publication in Phys. Rev.
A weak characterization of slow variables in stochastic dynamical systems
We present a novel characterization of slow variables for continuous Markov
processes that provably preserve the slow timescales. These slow variables are
known as reaction coordinates in molecular dynamical applications, where they
play a key role in system analysis and coarse graining. The defining
characteristics of these slow variables is that they parametrize a so-called
transition manifold, a low-dimensional manifold in a certain density function
space that emerges with progressive equilibration of the system's fast
variables. The existence of said manifold was previously predicted for certain
classes of metastable and slow-fast systems. However, in the original work, the
existence of the manifold hinges on the pointwise convergence of the system's
transition density functions towards it. We show in this work that a
convergence in average with respect to the system's stationary measure is
sufficient to yield reaction coordinates with the same key qualities. This
allows one to accurately predict the timescale preservation in systems where
the old theory is not applicable or would give overly pessimistic results.
Moreover, the new characterization is still constructive, in that it allows for
the algorithmic identification of a good slow variable. The improved
characterization, the error prediction and the variable construction are
demonstrated by a small metastable system
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