Fission modes of mercury isotopes

Background: Recent experiments on beta-delayed fission in the mercury-lead region and the discovery of asym- metric fission in 180 Hg [1] have stimulated theoretical interest in the mechanism of fission in heavy nuclei. Purpose: We study fission modes and fusion valleys in 180 Hg and 198 Hg to reveal the role of shell effects in pre-scission region and explain the experimentally observed fragment mass asymmetry and its variation with A. Methods: We use the self-consistent nuclear density functional theory employing Skyrme and Gogny energy density functionals. Results: The potential energy surfaces in multi-dimensional space of collective coordinates, including elongation, triaxiality, reflection-asymmetry, and necking, are calculated for 180 Hg and 198 Hg. The asymmetric fission valleys - well separated from fusion valleys associated with nearly spherical fragments - are found in in both cases. The density distributions at scission configurations are studied and related to the experimentally observed mass splits. Conclusions: The energy density functionals SkM\ast and D1S give a very consistent description of the fission process in 180 Hg and 198 Hg. We predict a transition from asymmetric fission in 180 Hg towards more symmetric distribution of fission fragments in 198 Hg. For 180 Hg, both models yield 100 Ru/80 Kr as the most probable split. For 198 Hg, the most likely split is 108 Ru/90 Kr in HFB-D1S and 110 Ru/88 Kr in HFB-SkM\ast.Comment: 6 pages, 5 figures, to be published in Physical Review

Fission barriers in covariant density functional theory: extrapolation to superheavy nuclei

Systematic calculations of fission barriers allowing for triaxial deformation are performed for even-even superheavy nuclei with charge number $Z=112-120$ using three classes of covariant density functional models. The softness of nuclei in the triaxial plane leads to an emergence of several competing fission pathes in the region of the inner fission barrier in some of these nuclei. The outer fission barriers are considerably affected by triaxiality and octupole deformation. General trends of the evolution of the inner and the outer fission barrier heights are discussed as a function of the particle numbers.Comment: 24 pages, 8 tables, 12 figure

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

Augmented Lagrangian Method for Constrained Nuclear Density Functional Theory

The augmented Lagrangiam method (ALM), widely used in quantum chemistry constrained optimization problems, is applied in the context of the nuclear Density Functional Theory (DFT) in the self-consistent constrained Skyrme Hartree-Fock-Bogoliubov (CHFB) variant. The ALM allows precise calculations of multidimensional energy surfaces in the space of collective coordinates that are needed to, e.g., determine fission pathways and saddle points; it improves accuracy of computed derivatives with respect to collective variables that are used to determine collective inertia; and is well adapted to supercomputer applications.Comment: 6 pages, 3 figures; to appear in Eur. Phys. J.

Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VII) HFODD (v2.49t): a new version of the program

We describe the new version (v2.49t) of the code HFODD which solves the nuclear Skyrme Hartree-Fock (HF) or Skyrme Hartree-Fock-Bogolyubov (HFB) problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following physics features: (i) the isospin mixing and projection, (ii) the finite temperature formalism for the HFB and HF+BCS methods, (iii) the Lipkin translational energy correction method, (iv) the calculation of the shell correction. A number of specific numerical methods have also been implemented in order to deal with large-scale multi-constraint calculations and hardware limitations: (i) the two-basis method for the HFB method, (ii) the Augmented Lagrangian Method (ALM) for multi-constraint calculations, (iii) the linear constraint method based on the approximation of the RPA matrix for multi-constraint calculations, (iv) an interface with the axial and parity-conserving Skyrme-HFB code HFBTHO, (v) the mixing of the HF or HFB matrix elements instead of the HF fields. Special care has been paid to using the code on massively parallel leadership class computers. For this purpose, the following features are now available with this version: (i) the Message Passing Interface (MPI) framework, (ii) scalable input data routines, (iii) multi-threading via OpenMP pragmas, (iv) parallel diagonalization of the HFB matrix in the simplex breaking case using the ScaLAPACK library. Finally, several little significant errors of the previous published version were corrected.Comment: Accepted for publication to Computer Physics Communications. Program files re-submitted to Comp. Phys. Comm. Program Library after correction of several minor bug