Nuclear Hamiltonian Research Articles

Second rank direction cosine spherical tensor operators and the nuclear electric quadrupole hyperfine structure Hamiltonian of rotating molecules

Transformations of vector or tensor properties from a space-fixed to a molecule-fixed axis system are often required in the study of rotating molecules. Spherical components λμ,ν of a first rank irreducible tensor can be obtained from the direction cosines between the two axis systems, and a second rank tensor with spherical components λμ,ν(2) can be built from the direct product λ × λ.It is shown that the treatment of the interaction between molecular rotation and the electric quadrupole of a nucleus is greatly simplified, if the coefficients in the axis-system transformation of the gradient of the electric field of the outer charges at the coupled nucleus are arranged as spherical components λμ,ν(2). Then the reduced matrix elements of the field gradient operators in a symmetric top eigenfunction basis, including their dependence on the molecule-fixed z-angular momentum component k, can be determined from the knowledge of those of λ(2). The hyperfine structure Hamiltonian Hq is expressed as the sum of terms characterized each by a value of the molecule-fixed index ν, whose matrix elements obey the rule Δk = ν. Some of these terms may vanish because of molecular symmetry, and the specific cases of linear and symmetric top molecules, orthorhombic molecules, and molecules with symmetry lower than orthorhombic are considered.Each ν-term consists of a contraction of the rotational tensor λ(2) and the nuclear quadrupole tensor in the space-fixed frame, and its matrix elements in the rotation-nuclear spin coupled representation can be determined by the standard spherical tensor methods.

GA -driven shapes of electron spectra of forbidden β decays in the nuclear shell model

The evolution of the shape of the electron spectra of 16 forbidden ${\ensuremath{\beta}}^{\ensuremath{-}}$ decays as a function of ${g}_{\mathrm{A}}$ was studied using the nuclear shell model in appropriate single-particle model spaces with established, well-tested nuclear Hamiltonians. The $\ensuremath{\beta}$ spectra of $^{94}\mathrm{Nb}({6}^{+})\ensuremath{\rightarrow}\phantom{\rule{0.16em}{0ex}}^{94}\mathrm{Mo}({4}^{+})$ and $^{98}\mathrm{Tc}({6}^{+})\ensuremath{\rightarrow}\phantom{\rule{0.16em}{0ex}}^{98}\mathrm{Ru}({4}^{+})$ were found to depend strongly on ${g}_{\mathrm{A}}$, which makes them excellent candidates for the determination of the effective value of ${g}_{\mathrm{A}}$ with the spectrum-shape method (SSM). A strong ${g}_{\mathrm{A}}$ dependence is also seen in the spectrum of $^{96}\mathrm{Zr}({0}^{+})\ensuremath{\rightarrow}\phantom{\rule{0.16em}{0ex}}^{96}\mathrm{Nb}({6}^{+})$. This decay could be used for determining the quenching of ${g}_{\mathrm{A}}$ in sixth-forbidden decays in the future, when the measurement of the spectrum becomes experimentally feasible. The calculated shell-model electron spectra of the ground-state-to-ground-state decays of $^{87}\mathrm{Rb}$, $^{99}\mathrm{Tc}$, and $^{137}\mathrm{Cs}$ and the decay of $^{137}\mathrm{Cs}$ to the isomeric $11/{2}^{\ensuremath{-}}$ state in $^{137}\mathrm{Ba}$ were found to be in excellent agreement with the spectra previously calculated using the microscopic quasiparticle-phonon model. This is further evidence of the robust nature of the SSM observed in the previous studies.

On the adiabatic representation of Meyer-Miller electronic-nuclear dynamics.

The Meyer-Miller (MM) classical vibronic (electronic + nuclear) Hamiltonian for electronically non-adiabatic dynamics-as used, for example, with the recently developed symmetrical quasiclassical (SQC) windowing model-can be written in either a diabatic or an adiabatic representation of the electronic degrees of freedom, the two being a canonical transformation of each other, thus giving the same dynamics. Although most recent applications of this SQC/MM approach have been carried out in the diabatic representation-because most of the benchmark model problems that have exact quantum results available for comparison are typically defined in a diabatic representation-it will typically be much more convenient to work in the adiabatic representation, e.g., when using Born-Oppenheimer potential energy surfaces (PESs) and derivative couplings that come from electronic structure calculations. The canonical equations of motion (EOMs) (i.e., Hamilton's equations) that come from the adiabatic MM Hamiltonian, however, in addition to the common first-derivative couplings, also involve second-derivative non-adiabatic coupling terms (as does the quantum Schrödinger equation), and the latter are considerably more difficult to calculate. This paper thus revisits the adiabatic version of the MM Hamiltonian and describes a modification of the classical adiabatic EOMs that are entirely equivalent to Hamilton's equations but that do not involve the second-derivative couplings. The second-derivative coupling terms have not been neglected; they simply do not appear in these modified adiabatic EOMs. This means that SQC/MM calculations can be carried out in the adiabatic representation, without approximation, needing only the PESs and the first-derivative coupling elements. The results of example SQC/MM calculations are presented, which illustrate this point, and also the fact that simply neglecting the second-derivative couplings in Hamilton's equations (and presumably also in the Schrödinger equation) can cause very significant errors.

Comparison of nuclear Hamiltonians using spectral function sum rules

Background: The energy weighted sum rules of the single-particle spectral functions provide a quantitative understanding of the fragmentation of nuclear states due to short-range and tensor correlations. Purpose: The aim of this paper is to compare on a quantitative basis the single-particle spectral function generated by different nuclear hamiltonians in symmetric nuclear matter using the first three energy-weighted moments. Method: The spectral functions are calculated in the framework of the self-consistent Green's function approach at finite temperature within a ladder resummation scheme. We analyze the first three moments of the spectral function and connect these to the correlations induced by the interactions between the nucleons. In particular, the variance of the spectral function is directly linked to the dispersive contribution of the self-energy. The discussion is centred around two- and three-body chiral nuclear interactions, with and without renormalization, but we also provide results obtained with the traditional phase-shift-equivalent CD-Bonn and Av18 potentials. Results: The variance of the spectral function is particularly sensitive to the short-range structure of the force, with hard-core interactions providing large variances. Chiral forces yield variances which are an order of magnitude smaller and, when tamed using the similarity renormalization group, the variance reduces significantly and in proportion to the renormalization scale. The presence of three-body forces does not substantially affect the results. Conclusions: The first three moments of the spectral function are useful tools in analysing the importance of correlations in nuclear ground states. In particular, the second-order moment provides a direct insight into dispersive contributions to the self-energy and its value is indicative of the fragmentation of single-particle states.

Modeling the double charge exchange response function for a tetraneutron system

This work is an attempt to model the $4n$ response function of a recent RIKEN experimental study of the double charge exchange $^4$He($^8$He,$^8$Be)$^4$n reaction in order to put in evidence an eventual enhancement mechanism of the zero energy cross section, including a near-threshold resonance. This resonance can indeed be reproduced only by adding to the standard nuclear Hamiltonian an unphysically large T=3/2 attractive 3n-force which destroys the neighboring nuclear chart. No other mechanisms like cusps or related structures were found.

Unified description of nuclear matter properties within the CBF effective interaction approach

We discuss the derivation of an effective interaction, obtained from a realistic nuclear Hamiltonian using the formalism of Correlated Basis Functions (CBF) and the cluster expansion technique. Unlike the bare nucleon-nucleon potential, the CBF effective interaction is well behaved, and suitable for carrying out perturbative calculations in the basis of eigenstates of the non interacting system. The results of studies of a variety of properties of nuclear matter, at both zero and nonzero temperatures, are reported and analyzed.

Kinetic energy in the collective quadrupole Hamiltonian from the experimental data

Dependence of the kinetic energy term of the collective nuclear Hamiltonian on collective momentum is considered. It is shown that the fourth order in collective momentum term of the collective quadrupole Hamiltonian generates a sizable effect on the excitation energies and the matrix elements of the quadrupole moment operator. It is demonstrated that the results of calculation are sensitive to the values of some matrix elements of the quadrupole moment. It stresses the importance for a concrete nucleus to have the experimental data for the reduced matrix elements of the quadrupole moment operator taken between all low lying states with the angular momenta not exceeding 4.

Ab initio calculation of the potential bubble nucleus Si34

The possibility that an unconventional depletion in the center of the charge density distribution of certain nuclei occurs due to a purely quantum mechanical effect has attracted theoretical and experimental attention in recent years. We report on ab initio self-consistent Green's function calculations of one of such candidates, $^{34}$Si, together with its Z+2 neighbour $^{36}$S. Binding energies, rms radii and density distributions of the two nuclei as well as low-lying spectroscopy of $^{35}$Si, $^{37}$S, $^{33}$Al and $^{35}$P are discussed. The interpretation of one-nucleon removal and addition spectra in terms of the evolution of the underlying shell structure is also provided. The study is repeated using several chiral effective field theory Hamiltonians as a way to test the robustness of the results with respect to input inter-nucleon interactions. The prediction regarding the (non-)existence of the bubble structure in $^{34}$Si varies significantly with the nuclear Hamiltonian used. However, demanding that the experimental charge density distribution and the root mean square radius of $^{36}$S are well reproduced, along with $^{34}$Si and $^{36}$S binding energies, only leaves the NNLO$_{\text{sat}}$ Hamiltonian as a serious candidate to perform this prediction. In this context, a bubble structure, whose fingerprint should be visible in an electron scattering experiment of $^{34}$Si, is predicted. Furthermore, a clear correlation is established between the occurrence of the bubble structure and the weakening of the 1/2$^-$-3/2$^-$ splitting in the spectrum of $^{35}$Si as compared to $^{37}$S.

Differential evolution algorithm for global optimizations in nuclear physics

We explore the applicability of the differential evolution algorithm in finding the global minima of three typical nuclear structure physics problems: the global deformation minimum in the nuclear potential energy surface, the optimization of mass model parameters and the lowest eigenvalue of a nuclear Hamiltonian. The algorithm works very effectively and efficiently in identifying the minima in all problems we have tested. We also show that the algorithm can be parallelized in a straightforward way.

Antisymmetric Couplings Enable Direct Observation of Chirality in Nuclear Magnetic Resonance Spectroscopy.

Here we demonstrate that a term in the nuclear spin Hamiltonian, the antisymmetric J-coupling, is fundamentally connected to molecular chirality. We propose and simulate a nuclear magnetic resonance (NMR) experiment to observe this interaction and differentiate between enantiomers without adding any additional chiral agent to the sample. The antisymmetric J-coupling may be observed in the presence of molecular orientation by an external electric field. The opposite parity of the antisymmetric coupling tensor and the molecular electric dipole moment yields a sign change of the observed coupling between enantiomers. We show how this sign change influences the phase of the NMR spectrum and may be used to discriminate between enantiomers.

Combining symmetry breaking and restoration with configuration interaction: A highly accurate many-body scheme applied to the pairing Hamiltonian

Background: Ab initio many-body methods have been developed over the past ten years to address mid-mass nuclei... As progress in the design of inter-nucleon interactions is made, further efforts must be made to tailor many-body methods. Methods: We formulate a truncated configuration interaction method that consists of diagonalizing the Hamiltonian in a highly truncated subspace of the total N-body Hilbert space. The reduced Hilbert space is generated via the particle-number projected BCS state along with projected seniority-zero two and four quasi-particle excitations. Furthermore, the extent by which the underlying BCS state breaks U(1) symmetry is optimized in presence of the projected two and four quasi-particle excitations... The quality of the newly designed method is tested against exact solutions of the so-called attractive pairing Hamiltonian problem. Results: By construction, the method reproduce exact results for N=2 and N=4. For N=(8,16,20) the error on the ground-state correlation energy is less than (0.006, 0.1, 0.15) % across the entire range of inter-nucleon coupling defining the pairing Hamiltonian and driving the normal-to-superfluid quantum phase transition. The presently proposed method offers the advantage to automatically access the low-lying spectroscopy, which it does with high accuracy. Conclusions: The numerical cost of the newly designed variational method is polynomial (N$^6$) in system size. It achieves an unprecedented accuracy on the ground-state correlation energy, effective pairing gap and one-body entropy as well as on the excitation energy of low-lying states of the attractive pairing Hamiltonian. This constitutes a strong enough motivation to envision its application to realistic nuclear Hamiltonians in view of providing a complementary, accurate and versatile ab initio description of mid-mass open-shell nuclei in the future.

Nuclear shape transitions, level density, and underlying interactions

The configuration interaction approach to nuclear structure uses the effective Hamiltonian in a finite orbital space. The various parts of this Hamiltonian and their interplay are responsible for specific features of physics including the shape of the mean field and level density. This interrelation is not sufficiently understood. We intend to study phase transitions between spherical and deformed shapes driven by different parts of the nuclear Hamiltonian and to establish the presence of the collective enhancement of the nuclear level density by varying the shell-model matrix elements. Varying the interaction matrix elements we define, for nuclei in the sd and pf shells, the sectors with spherical and deformed shapes. Using the moments method that does not require the full diagonalization we relate the shape transitions with the corresponding level density. Enhancement of the level density in the low-energy part of the spectrum is observed in clear correlation with a deformation phase transition induced mainly by the matrix elements of single-particle transfer. The single-particle transfer matrix elements in the shell model nuclear Hamiltonian are indeed the carriers of deformation, providing rotational observables and enhanced level densities.

Uncertainty quantification for proton–proton fusion in chiral effective field theory

We compute the $S$-factor of the proton-proton ($pp$) fusion reaction using chiral effective field theory ($\chi$EFT) up to next-to-next-to-leading order (NNLO) and perform a rigorous uncertainty analysis of the results. We quantify the uncertainties due to (i) the computational method used to compute the $pp$ cross section in momentum space, (ii) the statistical uncertainties in the low-energy coupling constants of $\chi$EFT, (iii) the systematic uncertainty due to the $\chi$EFT cutoff, and (iv) systematic variations in the database used to calibrate the nucleon-nucleon interaction. We also examine the robustness of the polynomial extrapolation procedure, which is commonly used to extract the threshold $S$-factor and its energy-derivatives. By performing a statistical analysis of the polynomial fit of the energy-dependent $S$-factor at several different energy intervals, we eliminate a systematic uncertainty that can arise from the choice of the fit interval in our calculations. In addition, we explore the statistical correlations between the $S$-factor and few-nucleon observables such as the binding energies and point-proton radii of $^{2,3}$H and $^3$He as well as the $D$-state probability and quadrupole moment of $^2$H, and the $\beta$-decay of $^{3}$H. We find that, with the state-of-the-art optimization of the nuclear Hamiltonian, the statistical uncertainty in the threshold $S$-factor cannot be reduced beyond 0.7%.

Vortex line in the unitary Fermi gas

We report diffusion Monte Carlo results for the ground state of unpolarized spin-1/2 fermions in a cylindrical container and properties of the system with a vortex-line excitation. The density profile of the system with a vortex line presents a non-zero density at the core. We calculate the ground-state energy per particle, the superfluid pairing gap, and the excitation energy per particle. These simulations can be extended to calculate the properties of vortex excitations in other strongly interacting systems, such as superfluid neutron matter using realistic nuclear Hamiltonians.

Implication of the Proton-Deuteron Radiative Capture for Big Bang Nucleosynthesis.

The astrophysical S factor for the radiative capture d(p,γ)^{3}He in the energy range of interest for big bang nucleosynthesis (BBN) is calculated using an abinitio approach. The nuclear Hamiltonian retains both two- and three-nucleon interactions-the Argonne v_{18} and the Urbana IX, respectively. Both one- and many-body contributions to the nuclear current operator are included. The former retain for the first time, besides the 1/m leading order contribution (m is the nucleon mass), also the next-to-leading order term, proportional to 1/m^{3}. The many-body currents are constructed in order to satisfy the current conservation relation with the adopted Hamiltonian model. The hyperspherical harmonics technique is applied to solve the A=3 bound and scattering states. Particular attention is paid in this second case in order to obtain, in the energy range of BBN, an uncertainty on the astrophysical S factor of the order or below ∼1%. Then, in this energy range, the S factor is found to be ∼10% larger than the currently adopted values. Part of this increase (1%-3%) is due to the 1/m^{3} one-body operator, while the remaining is due to the new more accurate scattering wave functions. We have studied the implication of this new determination for the d(p,γ)^{3}He S factor on the deuterium primordial abundance. We find that the predicted theoretical value for ^{2}H/H is in excellent agreement with its experimental determination, using the most recent determination of the baryon density of the Planck experiment, and with a standard number of relativistic degrees of freedom N_{eff}=3.046 during primordial nucleosynthesis. This calls for a more accurate measurement of the astrophysical S factor in order to confirm the present predictions.

Hybrid method to resolve the neutrino mass hierarchy bysupernova (anti)neutrino induced reactions

We introduce a hybrid method to determine the neutrino mass hierarchy by simultaneous measurements of responses of at least two detectors to antineutrino and neutrino fluxes from accretion and cooling phases of core-collapse supernovae. The (anti)neutrino-nucleus cross sections for 56Fe and 208Pb are calculated in the framework of the relativistic nuclear energy density functional and weak interaction Hamiltonian, while the cross sections for inelastic scattering on free protons p(ν̄e,e+)n are obtained using heavy-baryon chiral perturbation theory. The modelling of (anti)neutrino fluxes emitted from a protoneutron star in a core-collapse supernova include collective and Mikheyev-Smirnov-Wolfenstein effects inside the exploding star. The particle emission rates from the elementary decay modes of the daughter nuclei are calculated for normal and inverted neutrino mass hierarchy. It is shown that simultaneous use of (anti)neutrino detectors with different target material allows to determine the neutrino mass hierarchy from the ratios of νe- and ν̄e-induced particle emissions. This hybrid method favors neutrinos from the supernova cooling phase and the implementation of detectors with heavier target nuclei (208Pb) for the neutrino sector, while for antineutrinos the use of free protons in mineral oil or water is the appropriate choice.

Electromagnetic structure of light nuclei

The present understanding of nuclear electromagnetic properties including electromagnetic moments, form factors and transitions in nuclei with A $\le$ 10 is reviewed. Emphasis is on calculations based on nuclear Hamiltonians that include two- and three-nucleon realistic potentials, along with one- and two-body electromagnetic currents derived from a chiral effective field theory with pions and nucleons.

Description of the four-nucleon collisions by including breakup

Four-nucleon reactions above the breakup threshold are described by solving Faddeev-Yakubovsky equations for the realistic nuclear Hamiltonians. Complex-scaling method is applied in order to simplify the boundary conditions.

Solving the eigenvalue problem of the nuclear Yukawa-folded mean-field Hamiltonian

The nuclear Hamiltonian with a Yukawa-folded mean-field potential is diagonalized within the basis of a deformed harmonic-oscillator in Cartesian coordinates. The nuclear shape is characterized by the equivalent sharp surface described either by the well known Funny–Hills or the Trentalange–Koonin–Sierk parametrizations. They are both able to describe a very vast variety of nuclear deformations, including necked-in shapes, left–right asymmetry and non-axiality. The only imposed limitation on the nuclear shape is the z-signature symmetry, which corresponds to a symmetry of the shape with respect to a rotation by an angle π around the z-axis. On output, the computer code produces for a given nucleus with mass number A and charge number Z the energy eigenvalues and eigenfunctions of the mean-field Hamiltonian at chosen deformation. Program summaryProgram title: yukawaCatalogue identifier: AEYI_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEYI_v1_0.htmlProgram obtainable from: CPC Program Library, Queen’s University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 78599No. of bytes in distributed program, including test data, etc.: 1551468Distribution format: tar.gzProgramming language: Fortran 77.Computer: Any PC machine.Operating system: Windows or a system based on Linux.RAM: bytes: 0.5 GB or moreClassification: 17.19.Nature of problem: The full single-particle nuclear Hamiltonian composed of the Yukawa-folded central, spin–orbit and Coulomb potentials is generated and diagonalized. The only symmetry of the problem is the so called z-signature symmetry which limits the nuclear shapes to those, being invariant with respect to a rotation by an angle π around the z-axis.Solution method: The mean-field Hamiltonian is expressed in matrix form in the basis of an anisotropic harmonic-oscillator potential written in Cartesian coordinates, where the basis parameters are adjusted to the actual deformed nuclear shape. The eigensolutions of the Hamiltonian are determined by diagonalization of the corresponding matrix.Running time: For a nucleus of spherical shape, with the inclusion of NMAX=14 major oscillator shells and including the option of printing out all the eigenfunctions, one program run takes around 7 s on an average dual-core 2 GHz notebook of 1 GB RAM memory. The same type of calculation for a complicated non-axial left–right asymmetric shape requires around 11 s.

Operator evolution forab initioelectric dipole transitions ofHe4

A goal of nuclear theory is to make quantitative predictions of low-energy nuclear observables starting from accurate microscopic internucleon forces. A major element of such an effort is applying unitary transformations to soften the nuclear Hamiltonian and hence accelerate the convergence of ab initio calculations as a function of the model space size. The consistent simultaneous transformation of external operators, however, has been overlooked in applications of the theory, particularly for nonscalar transitions. We study the evolution of the electric dipole operator in the framework of the similarity renormalization group method and apply the renormalized matrix elements to the calculation of the $^{4}\mathrm{He}$ total photoabsorption cross section and electric dipole polarizability. All observables are calculated within the ab initio no-core shell model. We find that, although seemingly small, the effects of evolved operators on the photoabsorption cross section are comparable in magnitude to the correction produced by including the chiral three-nucleon force and cannot be neglected.