Junchen Pei

Computational nuclear quantum many-body problem: The UNEDF project

The UNEDF project was a large-scale collaborative effort that applied high-performance computing to the nuclear quantum many-body problem. The primary focus of the project was on constructing, validating, and applying an optimized nuclear energy density functional, which entailed a wide range of pioneering developments in microscopic nuclear structure and reactions, algorithms, high-performance computing, and uncertainty quantification. UNEDF demonstrated that close associations among nuclear physicists, mathematicians, and computer scientists can lead to novel physics outcomes built on algorithmic innovations and computational developments. This review showcases a wide range of UNEDF science results to illustrate this interplay.

Deformed Coordinate-Space Hartree-Fock-Bogoliubov Approach to Weakly Bound Nuclei and Large Deformations

The coordinate space formulation of the Hartree-Fock-Bogoliubov (HFB) method enables self-consistent treatment of mean field and pairing in weakly bound systems whose properties are affected by the particle continuum space. Of particular interest are neutron-rich, deformed drip-line nuclei which can exhibit novel properties associated with neutron skin. To describe such systems theoretically, we developed an accurate 2D lattice Skyrme-HFB solver HFB-AX based on B-splines. Compared to previous implementations, we made a number of improvements aimed at boosting the solvers performance. These include: explicit imposition of axiality and space inversion, use of the modified Broydens method to solve self-consistent equations, and a partial parallelization of the code. HFB-AX has been benchmarked against other HFB solvers, both spherical and deformed, and the accuracy of the B-spline expansion was tested by employing the multi-resolution wavelet method. Illustrative calculations are carried out for stable and weakly bound nuclei at spherical and very deformed shapes, including constrained fission pathways. In addition to providing new physics insights, HFB-AX can serve as a useful tool to assess the reliability and applicability of coordinate-space and configuration-space HFB solvers, both existing and in development.

MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dimensions that uses adaptive and fast harmonic analysis methods with guaranteed precision that are based on multiresolution analysis and separated representations. Underpinning the numerical capabilities is a powerful petascale parallel programming environment that aims to increase both programmer productivity and code scalability. This paper describes the features and capabilities of MADNESS and briefly discusses some current applications in chemistry and several areas of physics.

Surface Symmetry Energy of Nuclear Energy Density Functionals

We study the bulk deformation properties of the Skyrme nuclear energy density functionals. Following simple arguments based on the leptodermous expansion and liquid drop model, we apply the nuclear density functional theory to assess the role of the surface symmetry energy in nuclei. To this end, we validate the commonly used functional parametrizations against the data on excitation energies of superdeformed band-heads in Hg and Pb isotopes, and fission isomers in actinide nuclei. After subtracting shell effects, the results of our self-consistent calculations are consistent with macroscopic arguments and indicate that experimental data on strongly deformed configurations in neutron-rich nuclei are essential for optimizing future nuclear energy density functionals. The resulting survey provides a useful benchmark for further theoretical improvements. Unlike in nuclei close to the stability valley, whose macroscopic deformability hangs on the balance of surface and Coulomb terms, the deformability of neutron-rich nuclei strongly depends on the surface-symmetry energy; hence, its proper determination is crucial for the stability of deformed phases of the neutron-rich matter and description of fission rates for r-process nucleosynthesis.

Systematic Study of Fission Barriers of Excited Superheavy Nuclei

A systematic study of fission-barrier dependence on excitation energy has been performed using the self-consistent finite-temperature Hartree-Fock+BCS (FT-HF+BCS) formalism with the SkM* Skyrme energy density functional. The calculations have been carried out for even-even superheavy nuclei with Z ranging between 110 and 124. For an accurate description of fission pathways, the effects of triaxial and reflection asymmetric degrees of freedom have been fully incorporated. Our survey demonstrates that the dependence of isentropic fission barriers on excitation energy changes rapidly with particle number, pointing to the importance of shell effects even at large excitation energies characteristic of compound nuclei. The fastest decrease of fission barriers with excitation energy is predicted for deformed nuclei around N = 164 and spherical nuclei around N = 184 that are strongly stabilized by ground-state shell effects. For nuclei ^{240}Pu and ^{256}Fm, which exhibit asymmetric spontaneous fission, our calculations predict a transition to symmetric fission at high excitation energies due to the thermal quenching of static reflection asymmetric deformations.

Fast multiresolution methods for density functional theory in nuclear physics

We describe a fast real-analysis based O(N) algorithm based on multiresolution analysis and low separation rank approximation of functions and operators for solving the Schrodinger and Lippman-Schwinger equations in 3-D with spin-orbit potential to high precision for bound states. Each of the operators and wavefunctions has its own structure of refinement to achieve and guarantee the desired finite precision. To our knowledge, this is the first time such adaptive methods have been used in computational physics, even in 1-D. Accurate solutions for each of the wavefunctions are obtained for a sample test problem. Spin orbit potentials commonly occur in the simulations of semiconductors, quantum chemistry, molecular electronics and nuclear physics. We compare our results with those obtained by direct diagonalization using the Hermite basis and the spline basis with an example from nuclear structure theory.

Hartree-Fock-Bogoliubov theory of polarized Fermi systems

Condensed Fermi systems with an odd number of particles can be described by means of polarizing external fields having a time-odd character. We illustrate how this works for Fermi gases and atomic nuclei treated by density-functional theory or Hartree-Fock-Bogoliubov theory. We discuss the method based on introducing two chemical potentials for different superfluid components, whereby one may change the particle-number parity of the underlying quasiparticle vacuum. Formally, this method is a variant of noncollective cranking, and the procedure is equivalent to the so-called blocking. We present and exemplify relations between the twochemical-potential method and the cranking approximation for Fermi gases and nuclei.

Adaptive multi-resolution 3D Hartree-Fock-Bogoliubov solver for nuclear structure

Complex many-body systems, such as triaxial and reflection-asymmetric nuclei, weakly-bound halo states, cluster configurations, nuclear fragments produced in heavy-ion fusion reactions, cold Fermi gases, and pasta phases in neutron star crust, they are all characterized by large sizes and complex topologies, in which many geometrical symmetries characteristic of ground-state configurations are broken. A tool of choice to study such complex forms of matter is an adaptive multi-resolution wavelet analysis. This method has generated much excitement since it provides a common framework linking many diversified methodologies across different fields, including signal processing, data compression, harmonic analysis and operator theory, fractals, and quantum field theory. To describe complex superfluid many-fermion systems, we introduce an adaptive pseudo-spectral method for solving self-consistent equations of nuclear density functional theory in three dimensions, without symmetry restrictions. The new adaptive multi-resolution Hartree-Fock-Bogoliubov (HFB) solver {\madnesshfb} is benchmarked against a two-dimensional coordinate-space solver {\hfbax} based on B-spline technique and three-dimensional solver {\hfodd} based on the harmonic oscillator basis expansion. Several examples are considered, including self-consistent HFB problem for spin-polarized trapped cold fermions and Skyrme-Hartree-Fock (+BCS) problem for triaxial deformed nuclei. The new {\madnesshfb} framework has many attractive features when applied to nuclear and atomic problems involving many-particle superfluid systems. Of particular interest are weakly-bound nuclear configurations close to particle drip lines, strongly elongated and dinuclear configurations such as those present in fission and heavy ion fusion, and exotic pasta phases that appear in the neutron star crust.

Self-Consistent Tilted-Axis-Cranking Study of Triaxial Strongly Deformed Bands in 158Er at Ultrahigh Spin

Stimulated by recent experimental discoveries, triaxial strongly deformed (TSD) states in (158)Er at ultrahigh spins have been studied by means of the Skyrme-Hartree-Fock model and the tilted-axis-cranking method. Restricting the rotational axis to one of the principal axes--as done in previous cranking calculations--two well-defined TSD minima in the total Routhian surface are found for a given configuration: one with positive and another with negative triaxial deformation γ. By allowing the rotational axis to change direction, the higher-energy minimum is shown to be a saddle point. This resolves the long-standing question of the physical interpretation of the two triaxial minima at a very similar quadrupole shape obtained in the principal-axis-cranking approach. Several TSD configurations have been predicted, including a highly deformed band, which is a candidate for the structure observed in experiment.

Coordinate-Space Hartree-Fock-Bogoliubov Solvers for Super fluid Fermi Systems in Large Boxes

The self-consistent Hartree-Fock-Bogoliubov problem in large boxes can be solved accurately in the coordinate space with the recently developed solvers HFB-AX (2D) and MADNESS-HFB (3D). This is essential for the description of superfluid Fermi systems with complicated topologies and significant spatial extend, such as fissioning nuclei, weakly-bound nuclei, nuclear matter in the neutron star rust, and ultracold Fermi atoms in elongated traps. The HFB-AX solver based on B-spline techniques uses a hybrid MPI and OpenMP programming model for parallel computation for distributed parallel computation, within a node multi-threaded LAPACK and BLAS libraries are used to further enable parallel calculations of large eigensystems. The MADNESS-HFB solver uses a novel multi-resolution analysis based adaptive pseudo-spectral techniques to enable fully parallel 3D calculations of very large systems. In this work we present benchmark results for HFB-AX and MADNESS-HFB on ultracold trapped fermions.