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Register a new userConfiguration Mixing within the Energy Density Functional Formalism: Removing Spurious Contributions from Non-Diagonal Energy Kernels
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Multi-reference calculations along the lines of the Generator Coordinate Method or the restoration of broken symmetries within the nuclear Energy Density Functional (EDF) framework are becoming a standard tool in nuclear structure physics. These calculations rely on the extension of a single-reference energy functional, of the Gogny or the Skyrme types, to non-diagonal energy kernels. There is no rigorous constructive framework for this extension so far. The commonly accepted way proceeds by formal analogy with the expressions obtained when applying the generalized Wick theorem to the non-diagonal matrix element of a Hamilton operator between two product states. It is pointed out that this procedure is ill-defined when extended to EDF calculations as the generalized Wick theorem is taken outside of its range of applicability. In particular, such a procedure is responsible for the appearance of spurious divergences and steps in multi-reference EDF energies, as was recently observed in calculations restoring particle number or angular momentum. In the present work, we give a formal analysis of the origin of this problem for calculations with and without pairing, i.e. constructing the density matrices from either Slater determinants or quasi-particle vacua. We propose a correction to energy kernels that removes the divergences and steps, and which is applicable to calculations based on any symmetry restoration or generator coordinate. The method is formally illustrated for particle number restoration and is specified to configuration mixing calculations based on Slater determinants.
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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 discuss the origin of pathological behaviors that have been recently identified in particle-number-restoration calculations performed within the nuclear energy density functional framework. A regularization method that removes the problematic terms from the multi-reference energy density functional and which applies (i) to any symmetry restoration- and/or generator-coordinate-method-based configuration mixing calculation and (ii) to energy density functionals depending only on integer powers of the density matrices, was proposed in [D. Lacroix, T. Duguet, M. Bender, arXiv:0809.2041] and implemented for particle-number restoration calculations in [M. Bender, T. Duguet, D. Lacroix, arXiv:0809.2045]. In the present paper, we address the viability of non-integer powers of the density matrices in the nuclear energy density functional. Our discussion builds upon the analysis already carried out in [J. Dobaczewski emph{et al.}, Phys. Rev. C textbf{76}, 054315 (2007)]. First, we propose to reduce the pathological nature of terms depending on a non-integer power of the density matrices by regularizing the fraction that relates to the integer part of the exponent using the method proposed in [D. Lacroix, T. Duguet, M. Bender, arXiv:0809.2041]. Then, we discuss the spurious features brought about by the remaining fractional power. Finally, we conclude that non-integer powers of the density matrices are not viable and should be avoided in the first place when constructing nuclear energy density functionals that are eventually meant to be used in multi-reference calculations.
We present results of calculations based on the Skyrme energy density functional including the arbitrary mixing between protons and neutrons. In this framework, single-particle states are superpositions of proton and neutron components and the energy density functional is fully invariant with respect to three-dimensional rotations in the isospin space. The isospin of the system is controlled by means of the isocranking method, which carries over the standard cranking approach to the isospin space. We show numerical results of the isocranking calculations performed for isobaric analogue states in the A=14 and $A=40-56$ nuclei. We also present such results obtained for high-isospin states in $^{48}$Cr, with constraints on the isospin implemented by using the augmented Lagrange method.
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 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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