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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.
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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.
Background: The time-dependent Hartree-Fock (TDHF) theory has been successful in describing low-energy heavy ion collisions. Recently, we have shown that multinucleon transfer processes can be reasonably described in the TDHF theory combined with the particle-number projection technique. Purpose: In this work, we propose a theoretical framework to analyze properties of reaction products in TDHF calculations. Methods: TDHF calculation in three-dimensional Cartesian grid representation combined with particle number projection method. Results: We develop a theoretical framework to calculate expectation values of operators in the TDHF wave function after collision with the particle-number projection. To show how our method works in practice, the method is applied to $^{24}$O+$^{16}$O collisions for two quantities, angular momentum and excitation energy. The analyses revealed following features of the reaction: The nucleon removal proceeds gently, leaving small values of angular momentum and excitation energy in nucleon removed nuclei. Contrarily, nuclei receiving nucleons show expectation values of angular momentum and excitation energy which increase as the incident energy increases. Conclusions: We have developed a formalism to analyze properties of fragment nuclei in the TDHF theory combined with the particle-number projection technique. The method will be useful for microscopic investigations of reaction mechanisms in low-energy heavy ion collisions as well as for evaluating effects of particle evaporation on multinucleon transfer cross sections.
Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In this context ordinary density functional theory corresponds to the space of one-body multiplication operators. When the operators close under commutation to form a Lie algebra, the energy functional defines a Hamiltonian dynamical system on the coadjoint orbits in the algebras dual space. The enhanced density functional theory provides a new method for deriving the group theoretic Hamiltonian on the coadjoint orbits from the exact microscopic Hamiltonian.
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 discuss an extension of the generator coordinate method (GCM) by taking simultaneously a collective coordinate and its conjugate momentum as generator coordinates. To this end, we follow the idea of the dynamical GCM (DGCM) proposed by Goeke and Reinhard. We first show that the DGCM method can be regarded as an extension of the double projection method for the center of mass motion. As an application of DGCM, we then investigate the particle number projection, for which we not only carry out an integral over the gauge angle as in the usual particle number projection but also take a linear superposition of BCS states which have different mean particle numbers. We show that the ground state energy is significantly lowered by such effect, especially for magic nuclei for which the pairing gap is zero in the BCS approximation. This suggests that the present method makes a good alternative to the variation after projection (VAP) method, as the method is much simpler than the VAP.
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