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Register a new userConstraining the nuclear energy density functional with quantum Monte Carlo calculations
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We study the problem of an impurity in fully polarized (spin-up) low density neutron matter with the help of an accurate quantum Monte Carlo method in conjunction with a realistic nucleon-nucleon interaction derived from chiral effective field theory at next-to-next-to-leading-order. Our calculations show that the behavior of the proton spin-down impurity is very similar to that of a polaron in a fully polarized unitary Fermi gas. We show that our results can be used to put tight constraints on the time-odd parts of the energy density functional, independent of the time-even parts, in the density regime relevant to neutron-rich nuclei and compact astrophysical objects such as neutron stars and supernovae.
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The Hohenberg-Kohn theorem and the Kohn-Sham equations, which are at the basis of the Density Functional Theory, are reformulated in terms of a particular many-body density, which is translational invariant and therefore is relevant for self-bound systems. In a similar way that there is a unique relation between the one-body density and the external potential that gives rise to it, we demonstrate that there is a unique relation between that particular many-body density and a definite many-body potential. The energy is then a functional of this density and its minimization leads to the ground-state energy of the system. As a proof of principle, the analogous of the Kohn-Sham equation is solved in the specific case of $^4$He atomic clusters, to put in evidence the advantages of this new formulation in terms of physical insights.
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 perform systematic calculations of pairing gaps in semi-magic nuclei across the nuclear chart using the Energy Density Functional method and a {it non-empirical} pairing functional derived, without further approximation, at lowest order in the two-nucleon vacuum interaction, including the Coulomb force. The correlated single-particle motion is accounted for by the SLy4 semi-empirical functional. Rather unexpectedly, both neutron and proton pairing gaps thus generated are systematically close to experimental data. Such a result further suggests that missing effects, i.e. higher partial-waves of the NN interaction, the NNN interaction and the coupling to collective fluctuations, provide an overall contribution that is sub-leading as for generating pairing gaps in nuclei. We find that including the Coulomb interaction is essential as it reduces proton pairing gaps by up to 40%.
We give a detailed analysis of the origin of spurious divergences and finite steps that have been recently identified in particle-number restoration calculations within the nuclear energy density functional framework. We isolate two distinct levels of spurious contributions to the energy. The first one is encoded in the definition of the basic energy density functional itself whereas the second one relates to the canonical procedure followed to extend the use of the energy density functional to multi-reference calculations. The first level of spuriosity relates to the long-known self-interaction problem and to the newly discussed self-pairing interaction process which might appear when describing paired systems with energy functional methods using auxiliary reference states of Bogoliubov or BCS type. A minimal correction to the second level of spuriosity to the multi-reference nuclear energy density functional proposed in [D. Lacroix, T. Duguet, M. Bender, arXiv:0809.2041] is shown to remove completely the anomalies encountered in particle-number restored calculations. In particular, it restores sum-rules over (positive) particle numbers that are to be fulfilled by the particle-number-restored formalism. The correction is found to be on the order of several hundreds of keVs up to about 1 MeV in realistic calculations, which is small compared to the total binding energy, but often accounts for a substantial percentage of the energy gain from particle-number restoration and is on the same energy scale as the excitations one addresses with multi-reference energy density functional methods.
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.
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