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Register a new userNumerical accuracy of mean-field calculations in coordinate space
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Background: Mean-field methods based on an energy density functional (EDF) are powerful tools used to describe many properties of nuclei in the entirety of the nuclear chart. The accuracy required on energies for nuclear physics and astrophysics applications is of the order of 500 keV and much effort is undertaken to build EDFs that meet this requirement. Purpose: The mean-field calculations have to be accurate enough in order to preserve the accuracy of the EDF. We study this numerical accuracy in detail for a specific numerical choice of representation for the mean-field equations that can accommodate any kind of symmetry breaking. Method: The method that we use is a particular implementation of 3-dimensional mesh calculations. Its numerical accuracy is governed by three main factors: the size of the box in which the nucleus is confined, the way numerical derivatives are calculated and the distance between the points on the mesh. Results: We have examined the dependence of the results on these three factors for spherical doubly-magic nuclei, neutron-rich $^{34}$Ne, the fission barrier of $^{240}$Pu and isotopic chains around Z = 50. Conclusions: Mesh calculations offer the user extensive control over the numerical accuracy of the solution scheme. By making appropriate choices for the numerical scheme the achievable accuracy is well below the model uncertainties of mean-field methods.
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We present preliminary results obtained with a finite-range two-body pseudopotential complemented with zero-range spin-orbit and density-dependent terms. After discussing the penalty function used to adjust parameters, we discuss predictions for binding energies of spherical nuclei calculated at the mean-field level, and we compare them with those obtained using the standard Gogny D1S finite-range effective interaction.
Beyond mean-field methods are very successful tools for the description of large-amplitude collective motion for even-even atomic nuclei. The state-of-the-art framework of these methods consists in a Generator Coordinate Method based on angular-momentum and particle-number projected triaxially deformed Hatree-Fock-Bogoliubov (HFB) states. The extension of this scheme to odd-mass nuclei is a long-standing challenge. We present for the first time such an extension, where the Generator Coordinate space is built from self-consistently blocked one-quasiparticle HFB states. One of the key points for this success is that the same Skyrme interaction is used for the mean-field and the pairing channels, thus avoiding problems related to the violation of the Pauli principle. An application to 25Mg illustrates the power of our method, as agreement with experiment is obtained for the spectrum, electromagnetic moments, and transition strengths, for both positive and negative parity states and without the necessity for effective charges or effective moments. Although the effective interaction still requires improvement, our study opens the way to systematically describe odd-A nuclei throughout the nuclear chart.
The energy density functional (EDF) method is very widely used in nuclear physics, and among the various existing functionals those based on the relativistic Hartree (RH) approximation are very popular because the exchange contributions (Fock terms) are numerically rather onerous to calculate. Although it is possible to somehow mock up the effects of meson-induced exchange terms by adjusting the meson-nucleon couplings, the lack of Coulomb exchange contributions hampers the accuracy of predictions. In this note, we show that the Coulomb exchange effects can be easily included with a good accuracy in a perturbative approach. Therefore, it would be desirable for future relativistic EDF models to incorporate Coulomb exchange effects, at least to some order of perturbation.
We propose to use two-body regularized finite-range pseudopotential to generate nuclear energy density functional (EDF) in both particle-hole and particle-particle channels, which makes it free from self-interaction and self-pairing, and also free from singularities when used beyond mean field. We derive a sequence of pseudopotentials regularized up to next-to-leading order (NLO) and next-to-next-to-leading order (N2LO), which fairly well describe infinite-nuclear-matter properties and finite open-shell paired and/or deformed nuclei. Since pure two-body pseudopotentials cannot generate sufficiently large effective mass, the obtained solutions constitute a preliminary step towards future implementations, which will include, e.g., EDF terms generated by three-body pseudopotentials.
We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in generalized curvilinear coordinates and solved self-consistently by means of an iterative approach. The Poisson equation is solved in real space using the Multigrid algorithm. We implemented the method on a massively parallel computer, and applied it to the calculation of the equilibrium geometry and harmonic vibrational frequencies of the CO_2, CO, N_2 and F_2 molecules, yielding excellent agreement with the results of accurate quantum chemistry and Local Density Functional calculations.
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