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Register a new userCalibration of Energy Density Functionals with Deformed Nuclei
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Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or multireference level), the predictive power of the theory depends strongly on how the parameters of the energy functionals have been calibrated with experimental data. Expanded algorithms and computing power have enabled recent optimization protocols to include data in deformed nuclei in order to optimize the coupling constants of the energy functional. The primary motivation of this work is to test the robustness of such protocols with respect to some of the technical and numerical details of the underlying calculations, especially when the calibration explores a large parameter space. To this end, we quantify the effect of these uncertainties on both the optimization and statistical emulation of composite objective functions. We also emphasize that Bayesian calibration can provide better estimates of the theoretical errors used to define objective functions.
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Quadrupole and octupole deformation energy surfaces, low-energy excitation spectra and transition rates in fourteen isotopic chains: Xe, Ba, Ce, Nd, Sm, Gd, Rn, Ra, Th, U, Pu, Cm, Cf, and Fm, are systematically analyzed using a theoretical framework based on a quadrupole-octupole collective Hamiltonian (QOCH), with parameters determined by constrained reflection-asymmetric and axially-symmetric relativistic mean-field calculations. The microscopic QOCH model based on the PC-PK1 energy density functional and $delta$-interaction pairing is shown to accurately describe the empirical trend of low-energy quadrupole and octupole collective states, and predicted spectroscopic properties are consistent with recent microscopic calculations based on both relativistic and non-relativistic energy density functionals. Low-energy negative-parity bands, average octupole deformations, and transition rates show evidence for octupole collectivity in both mass regions, for which a microscopic mechanism is discussed in terms of evolution of single-nucleon orbitals with deformation.
While ab initio many-body techniques have been able to successfully describe the properties of light and intermediate mass nuclei based on chiral effective field theory interactions, neutron-rich nuclei still remain out of reach for these methods. Conversely, energy density functional approaches can be used to calculate properties of heavy nuclei but rely mostly on phenomenological interactions. A usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces was presented recently. The first component of this new set of functionals corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. The exchange term, which is a functional of the non-local density, is transformed into a local functional by applying the density matrix expansion. In order to reduce the computational cost due to the direct implementation of non-separable, local interactions in the Hartree term, we use an approximation to represent the regularized Yukawa functions in terms of a sum of (separable) Gaussian functions. These proceedings analyze the accuracy of such an approximation in terms of the number of Gaussian functions and look for an optimal value that gives an acceptable level of accuracy while maintaining the computational memory requirements in a many-body calculation as low as possible.
The relativistic density functional with minimal density dependent nucleon-meson couplings for nuclei and nuclear matter is extended to include tensor couplings of the nucleons to the vector mesons. The dependence of the minimal couplings on either vector or scalar densities is explored. New parametrisations are obtained by a fit to nuclear observables with uncertainties that are determined self-consistently. The corresponding nuclear matter parameters at saturation are determined including their uncertainties. An improvement in the description of nuclear observables, in particular for binding energies and diffraction radii, is found when tensor couplings are considered, accompanied by an increase of the Dirac effective mass. The equations of state for symmetric nuclear matter and pure neutron matter are studied for all models. The density dependence of the nuclear symmetry energy, the Dirac effective masses and scalar densities is explored. Problems at high densities for parametrisations using a scalar density dependence of the couplings are identified due to the rearrangement contributions in the scalar self-energies that lead to vanishing Dirac effective masses.
We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral effective field theory. We propose a parametrization of this functional carefully calibrated and validated on selected ground-state properties that is suitable for large-scale calculations of nuclear properties. The first component of this functional is a non-local functional of the density and corresponds to the direct part (Hartree term) of the expectation value of local chiral potentials on a Slater determinant. A second component is a local functional of the density and is obtained by applying the density matrix expansion to the exchange part (Fock term) of the expectation value of the local chiral potential. We apply the UNEDF2 optimization protocol to determine the coupling constants of this energy functional. We obtain a set of microscopically-constrained functionals for local chiral potentials from leading-order up to next-to-next-to-leading order with and without three-body forces and contributions from $Delta$ excitations. These functionals are validated on the calculation of nuclear and neutron matter, nuclear mass tables, single-particle shell structure in closed-shell nuclei and the fission barrier of $^{240}$Pu. Quantitatively, they perform noticeable better than the more phenomenological Skyrme functionals. The inclusion of higher-order terms in the chiral perturbation expansion seems to produce a systematic improvement in predicting nuclear binding energies. This result is especially promising since all the fits have been performed at the single reference level of the energy density functional approach, where important collective correlations such as center-of-mass correction have not been taken into account yet.
Parametric correlations are studied in several classes of covariant density functional theories (CDFTs) using a statistical analysis in a large parameter hyperspace. In the present manuscript, we investigate such correlations for two specific types of models, namely, for models with density dependent meson exchange and for point coupling models. Combined with the results obtained previously in Ref. [1] for a non-linear meson exchange model, these results indicate that parametric correlations exist in all major classes of CDFTs when the functionals are fitted to the ground state properties of finite nuclei and to nuclear matter properties. In particular, for the density dependence in the isoscalar channel only one parameter is really independent. Accounting for these facts potentially allows one to reduce the number of free parameters considerably.
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