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Register a new userParticle-Number Restoration within the Energy Density Functional formalism: Nonviability of terms depending on noninteger powers of the density matrices
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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.
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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.
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.
In the framework of the Density Functional Theory for superconductors, we study the restoration of the particle number symmetry by means of the projection technique. Conceptual problems are outlined and numerical difficulties are discussed. Both are related to the fact that neither the many-body Hamiltonian nor the wave function of the system appear explicitly in the Density Functional Theory. Similar obstacles are encountered in self-consistent theories utilizing density-dependent effective interactions.
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.
In the latest version of the QMC model, QMC$pi$-III-T, the density functional is improved to include the tensor component quadratic in the spin-current and a pairing interaction derived in the QMC framework. Traditional pairing strengths are expressed in terms of the QMC parameters and the parameters of the model optimised. A variety of nuclear observables are calculated with the final set of parameters. The inclusion of the tensor component improves the predictions for ground-state bulk properties, while it has a small effect on the single-particle spectra. Further, its effect on the deformation of selected nuclei is found to improve the energies of doubly-magic nuclei at sphericity. Changes in the energy curves along the Zr chain with increasing deformation are investigated in detail. The new pairing functional is also applied to the study of neutron shell gaps, where it leads to improved predictions for subshell closures in the superheavy region.
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