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Register a new userIterative approaches to the self-consistent nuclear energy density functional problem. Heavy ball dynamics and potential preconditioning
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Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing solvers can become very slow, and their performance dependent on manual fine-tuning of numerical parameters. In addition, convergence can sensitively depend on particularities of the EDFs parametrisation under consideration. Using the widely-used Skyrme EDF as an example, we investigate the impact of the parametrisation of the EDF, both in terms of the operator structures present and the size of coupling constants, on the convergence of numerical solvers. We focus on two aspects of the self-consistency cycle, which are the diagonalisation of a fixed single-particle Hamiltonian on one hand and the evolution of the mean-field densities and potentials on the other. Throughout the article we use a coordinate-space representation, for which the behaviour of algorithms can be straightforwardly analysed. We propose two algorithmic improvements that are easily implementable in existing solvers, heavy-ball dynamics and potential preconditioning. We demonstrate that these methods can be made virtually parameter-free, requiring no manual fine-tuning to achieve near-optimal performance except for isolated cases. The combination of both methods decreases substantially the CPU time required to obtain converged results. The improvements are illustrated for the MOCCa code that solves the self-consistent HFB problem in a 3d coordinate space representation for parametrisations of the standard Skyrme EDF at next-to-leading order in gradients and its extension to next-to-next-to-leading order.
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The explicit density (rho) dependence in the coupling coefficients of the non-relativistic nuclear energy-density functional (EDF) encodes effects of three-nucleon forces and dynamical correlations. The necessity for a coupling coefficient in the form of a small fractional power of rho is empirical and the power often chosen arbitrarily. Consequently, precision-oriented parameterisations risk overfitting and loss of predictive power. Observing that the Fermi momentum kF~rho^1/3 is a key variable in Fermi systems, we examine if a power hierarchy in kF can be inferred from the properties of homogeneous matter in a domain of densities which is relevant for nuclear structure and neutron stars. For later applications we want to determine an EDF that is of good quality but not overtrained. We fit polynomial and other functions of rho^1/3 to existing microscopic calculations of the energy of symmetric and pure neutron matter and analyze the fits. We select a form and parameter set which we found robust and examine the parameters naturalness and the resulting extrapolations. A statistical analysis confirms that low-order terms like rho^1/3 and rho^2/3 are the most relevant ones. It also hints at a different power hierarchy for symmetric vs. pure neutron matter, supporting the need for more than one rho^a terms in non-relativistic EDFs. The EDF we propose accommodates adopted properties of nuclear matter near saturation. Importantly, its extrapolation to dilute or asymmetric matter reproduces a range of existing microscopic results, to which it has not been fitted. It also predicts neutron-star properties consistent with observations. The coefficients display naturalness. Once determined for homogeneous matter, EDFs of the present form can be mapped onto Skyrme-type ones for use in nuclei. The statistical analysis can be extended to higher orders and for different ab initio calculations.
We present a minimal nuclear energy density functional (NEDF) called SeaLL1 that has the smallest number of possible phenomenological parameters to date. SeaLL1 is defined by 7 significant phenomenological parameters, each related to a specific nuclear property. It describes the nuclear masses of even-even nuclei with a mean energy error of 0.97 MeV and a standard deviation 1.46 MeV, two-neutron and two-proton separation energies with r.m.s. errors of 0.69 MeV and 0.59 MeV respectively, and the charge radii of 345 even-even nuclei with a mean error $epsilon_r=$0.022 fm and a standard deviation $sigma_r=$0.025 fm. SeaLL1 incorporates constraints on the EoS of pure neutron matter from quantum Monte Carlo calculations with chiral effective field theory two-body (NN) interactions at N3LO level and three-body (NNN) interactions at the N2LO level. Two of the seven parameters are related to the saturation density and the energy per particle of the homogeneous symmetric nuclear matter, one is related to the nuclear surface tension, two are related to the symmetry energy and its density dependence, one is related to the strength of the spin-orbit interaction, and one is the coupling constant of the pairing interaction. We identify additional phenomenological parameters that have little effect on ground-state properties, but can be used to fine-tune features such as the Thomas-Reiche-Kuhn sum rule, the excitation energy of the giant dipole and Gamow-Teller resonances, the static dipole electric polarizability, and the neutron skin thickness.
The density functional theory (DFT) is based on the existence and uniqueness of a universal functional $E[rho]$, which determines the dependence of the total energy on single-particle density distributions. However, DFT says nothing about the form of the functional. Our strategy is to first look at what we know, from independent considerations, about the analytical density dependence of the energy of nuclear matter and then, for practical applications, to obtain an appropriate density-dependent effective interaction by reverse engineering. In a previous work on homogeneous matter, we identified the most essential terms to include in our KIDS functional, named after the early-stage participating institutes. We now present first results for finite nuclei, namely the energies and radii of $^{16,28}$O, $^{40,60}$Ca.
We present the fundamental techniques and working equations of many-body Greens function theory for calculating ground state properties and the spectral strength. Greens function methods closely relate to other polynomial scaling approaches discussed in chapters 8 and 10. However, here we aim directly at a global view of the many-fermion structure. We derive the working equations for calculating many-body propagators, using both the Algebraic Diagrammatic Construction technique and the self-consistent formalism at finite temperature. Their implementation is discussed, as well as the inclusion of three-nucleon interactions. The self-consistency feature is essential to guarantee thermodynamic consistency. The pairing and neutron matter models introduced in previous chapters are solved and compared with the other methods in this book.
Background: Models based on using perturbative polarization corrections and mean-field blocking approximation give conflicting results for masses of odd nuclei. Purpose: Systematically investigate the polarization and mean-field models, implemented within self-consistent approaches that use identical interactions and model spaces, so as to find reasons for the conflicts between them. Methods: For density-dependent interactions and with pairing correlations included, we derive and study links between the mean-field and polarization results obtained for energies of odd nuclei. We also identify and discuss differences between the polarization-correction and full particle-vibration-coupling (PVC) models. Numerical calculations are performed for the mean-field ground-state properties of deformed odd nuclei and then compared to the polarization corrections determined by using the approach that conserves spherical symmetry. Results: We have identified and numerically evaluated self-interaction (SI) energies that are at the origin of different results obtained within the mean-field and polarization-correction approaches. Conclusions: Mean-field energies of odd nuclei are polluted by the SI energies, and this makes them different from those obtained by using polarization-correction methods. A comparison of both approaches allows for the identification and determination of the SI terms, which then can be calculated and removed from the mean-field results, giving the self-interaction-free energies. The simplest deformed mean-field approach that does not break parity symmetry is unable to reproduce full PVC effects.
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