A method is proposed to perform canonical mean field calculations at finite temperature. This method can easily be extended to include particular diagonal two-body correlations. The approach is illustrated in an exactly soluble model and exhibits definitive advantages over the conventional finite temperature Hartree-Fock approximation.
Finite-temperature mean-field theories, such as the Hartree--Fock (HF) and Hartree--Fock--Bogoliubov (HFB) theories, are formulated in the grand-canonical ensemble, and their applications to the calculation of statistical properties of nuclei such as level densities require a reduction to the canonical ensemble. In a previous publication [Y. Alhassid et al., Phys. Rev. C 93, 044320 (2016)], it was found that ensemble-reduction methods based on the saddle-point approximation are not reliable in cases in which rotational symmetry or particle-number conservation is broken. In particular, the calculated HFB canonical entropy can be unphysical as a result of the inherent violation of particle-number conservation. In this work, we derive a general formula for exact particle-number projection after variation in the HFB approximation, assuming that the HFB Hamiltonian preserves time-reversal symmetry. This formula reduces to simpler known expressions in the HF and Bardeen--Cooper--Schrieffer (BCS) limits of the HFB. We apply this formula to calculate the thermodynamic quantities needed for level densities in the heavy nuclei 162Dy,148Sm, and 150Sm. We find that the exact particle-number projection gives better physical results and is significantly more computationally efficient than the saddle-point methods. However, the fundamental limitations caused by broken symmetries in the mean-field approximation are still present.
Several closely related ab initio thermal mean-field theories for fermions, both well-established and new ones, are compared with one another at the formalism level and numerically. The theories considered are Fermi-Dirac theory; thermal Hartree-Fock (HF) theory; two modifications of the thermal single-determinant approximation of Kaplan and Argyres, Ann. Phys. 92, 1-24 (1975); and the first-order finite-temperature many-body perturbation theory based on a zero-temperature or thermal HF reference. Thermal full-configuration-interaction theory is used as the benchmark.
We develop a statistical mean-field theory of finite quantum systems in thermal equilibrium. Our formulation employs the canonical ensemble of statistical mechanics, and it enables us to analytically determine the occupation number distributions of interacting particles obeying Bose–Einstein or Fermi–Dirac statistics. We have also developed a numerical procedure that enables us to obtain a universal scaled occupation number distribution that, for a given total number of interacting particles in a finite system, makes it possible to determine the occupation number distribution for any temperature. The developed mean-field theory is applicable to a wide range of atomic, nuclear and condensed matter systems for which finite-size effects can play an important role. In particular, the present approach makes it possible to formulate a finite temperature mean-field theory for a specific ion in a dense plasma.