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M. Stoitsov

Publications and source records attributed to M. Stoitsov.

At least 19 recordsLinked to original sources
arXiv2013

Reflection-asymmetric nuclear deformations within the Density Functional Theory

Within the nuclear density functional theory (DFT) we study the effect of reflection-asymmetric shapes on ground-state binding energies and binding energy differences. To this end, we developed the new DFT solver AxialHFB that uses an approximate second-order gradient to solve the Hartree-Fock-Bogoliubov equations of superconducting DFT with the quasi-local Skyrme energy density functionals. Illustrative calculations are carried out for even-even isotopes of radium and thorium.

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arXiv2012

UNEDF: Advanced Scientific Computing Collaboration Transforms the Low-Energy Nuclear Many-Body Problem

The demands of cutting-edge science are driving the need for larger and faster computing resources. With the rapidly growing scale of computing systems and the prospect of technologically disruptive architectures to meet these needs, scientists face the challenge of effectively using complex computational resources to advance scientific discovery. Multidisciplinary collaborating networks of researchers with diverse scientific backgrounds are needed to address these complex challenges. The UNEDF SciDAC collaboration of nuclear theorists, applied mathematicians, and computer scientists is developing a comprehensive description of nuclei and their reactions that delivers maximum predictive power with quantified uncertainties. This paper describes UNEDF and identifies attributes that classify it as a successful computational collaboration. We illustrate significant milestones accomplished by UNEDF through integrative solutions using the most reliable theoretical approaches, most advanced algorithms, and leadership-class computational resources.

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arXiv2011

UNEDF: Advanced Scientific Computing Transforms the Low-Energy Nuclear Many-Body Problem

The UNEDF SciDAC collaboration of nuclear theorists, applied mathematicians, and computer scientists is developing a comprehensive description of nuclei and their reactions that delivers maximum predictive power with quantified uncertainties. This paper illustrates significant milestones accomplished by UNEDF through integration of the theoretical approaches, advanced numerical algorithms, and leadership class computational resources.

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arXiv2011

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.

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arXiv2011

Multipole strength function of deformed superfluid nuclei made easy

We present an efficient method for calculating strength functions using the finite amplitude method (FAM) for deformed superfluid heavy nuclei within the framework of the nuclear density functional theory. We demonstrate that FAM reproduces strength functions obtained with the fully self-consistent quasi-particle random-phase approximation (QRPA) at a fraction of computational cost. As a demonstration, we compute the isoscalar and isovector monopole strength for strongly deformed configurations in $^{240}$Pu by considering huge quasi-particle QRPA spaces. Our approach to FAM, based on Broyden's iterative procedure, opens the possibility for large-scale calculations of strength distributions in well-bound and weakly bound nuclei across the nuclear landscape.

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arXiv2011

Testing the density matrix expansion against ab initio calculations of trapped neutron drops

Microscopic input to a universal nuclear energy density functional can be provided through the density matrix expansion (DME), which has recently been revived and improved. Several DME implementation strategies are tested for neutron drop systems in harmonic traps by comparing to Hartree-Fock (HF) and ab initio no-core full configuration (NCFC) calculations with a model interaction (Minnesota potential). The new DME with exact treatment of Hartree contributions is found to best reproduce HF results and supplementing the functional with fit Skyrme-like contact terms shows systematic improvement toward the full NCFC results.

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arXiv2011

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.

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arXiv2010

Microscopically-based energy density functionals for nuclei using the density matrix expansion: Implementation and pre-optimization

In a recent series of papers, Gebremariam, Bogner, and Duguet derived a microscopically based nuclear energy density functional by applying the Density Matrix Expansion (DME) to the Hartree-Fock energy obtained from chiral effective field theory (EFT) two- and three-nucleon interactions. Due to the structure of the chiral interactions, each coupling in the DME functional is given as the sum of a coupling constant arising from zero-range contact interactions and a coupling function of the density arising from the finite-range pion exchanges. Since the contact contributions have essentially the same structure as those entering empirical Skyrme functionals, a microscopically guided Skyrme phenomenology has been suggested in which the contact terms in the DME functional are released for optimization to finite-density observables to capture short-range correlation energy contributions from beyond Hartree-Fock. The present paper is the first attempt to assess the ability of the newly suggested DME functional, which has a much richer set of density dependencies than traditional Skyrme functionals, to generate sensible and stable results for nuclear applications. The results of the first proof-of-principle calculations are given, and numerous practical issues related to the implementation of the new functional in existing Skyrme codes are discussed. Using a restricted singular value decomposition (SVD) optimization procedure, it is found that the new DME functional gives numerically stable results and exhibits a small but systematic reduction of our test $\chi^2$ function compared to standard Skyrme functionals, thus justifying its suitability for future global optimizations and large-scale calculations.

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arXiv2010

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.

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arXiv2009

HFODD (v2.40h) User's Guide

We describe the input data and installation procedures of the code HFODD (v2.40h). The present write-up contains complete and comprehensive information that has originally been given in six independent publications. It is enhanced by the subject index and indexes of variables, input-data keywords, subroutines, and files that are used in this user guide.

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arXiv2009

Solution of the Skyrme-Hartree-Fock-Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VI) HFODD (v2.38j): a new version of the program

We describe the new version (v2.38j) of the code HFODD which solves the nuclear Skyrme-Hartree-Fock or Skyrme-Hartree-Fock-Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented: (i) projection on good angular momentum (for the Hartree-Fock states), (ii) calculation of the GCM kernels, (iii) calculation of matrix elements of the Yukawa interaction, (iv) the BCS solutions for state-dependent pairing gaps, (v) the HFB solutions for broken simplex symmetry, (vi) calculation of Bohr deformation parameters, (vii) constraints on the Schiff moments and scalar multipole moments, (viii) the D2h transformations and rotations of wave functions, (ix) quasiparticle blocking for the HFB solutions in odd and odd-odd nuclei, (x) the Broyden method to accelerate the convergence, (xi) the Lipkin-Nogami method to treat pairing correlations, (xii) the exact Coulomb exchange term, (xiii) several utility options, and we have corrected two insignificant errors.

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arXiv2009

Coordinate-Space Hartree-Fock-Bogoliubov Description of Superfluid Fermi Systems

Properties of strongly interacting, two-component finite Fermi systems are discussed within the recently developed coordinate-space Hartree-Fock-Bogoliubov (HFB) code {\hfbax}. Two illustrative examples are presented: (i) weakly bound deformed Mg isotopes, and (ii) spin-polarized atomic condensates in a strongly deformed harmonic trap.

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arXiv2008

Gamow-Hartree-Fock-Bogoliubov Method: Representation of quasiparticles with Berggren sets of wave functions

Single-particle resonant states, also called Gamow states, as well as bound and scattering states of complex energy form a complete set, the Berggren completeness relation. It is the building block of the recently introduced Gamow Shell Model, where weakly bound and resonant nuclear wave functions are expanded with a many-body basis of Slater Determinants generated by this set of single-particle states. However, Gamow states have never been studied in the context of Hartree-Fock-Bogoliubov theory, except in the Bardeen-Cooper-Schriefer (BCS) approximation, where both the upper and lower components of a quasiparticle wave function are assumed to possess the same radial dependence with that of a Gamow state associated with the Hartree-Fock potential. Hence, an extension of the notion of Gamow state has to be effected in the domain of quasiparticles. It is shown theoretically and numerically that bound, resonant and scattering quasiparticles are well defined and form a complete set, by which bound Hartree-Fock-Bogoliubov ground states can be constructed. It is also shown that the Gamow-Hartree-Fock single-particle basis can be used to solve the Gamow-Hartree-Fock-Bogoliubov problem. As an illustration, the proposed method is applied to neutron-rich Nickel isotopes close to the neutron drip-line.

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arXiv2008

A New Efficient Method of Hartree-Fock-Bogoliubov Calculation for Weakly Bound Nuclei

We propose a new method to solve the Hartree-Fock-Bogoliubov equations for weakly bound nuclei, which works for both spherical and axially deformed cases. In this approach, the quasiparticle wave functions are expanded in a complete set of analytical Poschl-Teller-Ginocchio and Bessel/Coulomb wave functions. Correct asymptotic properties of the quasiparticle wave functions are endowed in the proposed algorithm. Good agreement is obtained with the results of the Hartree-Fock-Bogoliubov calculation using the box boundary condition for a set of benchmark spherical and deformed nuclei.

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arXiv2006

Empirical Proton-Neutron Interactions and Nuclear Density Functional Theory: Global, Regional and Local Comparisons

Calculations of nuclear masses, using nuclear density functional theory, are presented for even-even nuclei spanning the nuclear chart. The resulting binding energy differences can be interpreted in terms of valence proton-neutron interactions. These are compared globally, regionally, and locally with empirical values. Overall, excellent agreement is obtained. Discrepancies highlight neglected degrees of freedom and can point to improved density functionals.

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arXiv2005

Coordinate Space HFB Calculations for the Zirconium Isotope Chain up to the Two-Neutron Dripline

We solve the Hartree-Fock-Bogoliubov (HFB) equations for deformed, axially symmetric even-even nuclei in coordinate space on a 2-D lattice utilizing the Basis-Spline expansion method. Results are presented for the neutron-rich zirconium isotopes up to the two-neutron dripline. In particular, we calculate binding energies, two-neutron separation energies, normal densities and pairing densities, mean square radii, quadrupole moments, and pairing gaps. Very large prolate quadrupole deformations (beta2=0.42,0.43,0.47) are found for the (102,104,112)Zr isotopes, in agreement with recent experimental data. We compare 2-D Basis-Spline lattice results with the results from a 2-D HFB code which uses a transformed harmonic oscillator basis.

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arXiv2004

Self-Consistent Description of Multipole Strength in Exotic Nuclei I: Method

We use the canonical Hartree-Fock-Bogoliubov basis to implement a completely self-consistent quasiparticle-random-phase approximation with arbitrary Skyrme energy density functionals and density-dependent pairing functionals. The point of the approach is to accurately describe multipole strength functions in spherical even-even nuclei, including weakly-bound drip-line systems. We describe the method and carefully test its accuracy, particularly in handling spurious modes. To illustrate our approach, we calculate isoscalar and isovector monopole, dipole, and quadrupole strength functions in several Sn isotopes, both in the stable region and at the drip lines.

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