A model Hamiltonian describing a two-level system with a crossing plus a pairing force is investigated using technique of large-amplitude collective motion. The collective path, which is determined by the decoupling conditions, is found to be almost identical to the one in the Born-Oppenheimer approximation for the case of a strong pairing force. For the weak pairing case, the obtained path describes a diabatic dynamics of the system. PACS number(s): 21.60.-n, 36.40.Sx Nuclei and metallic clusters are finite fermionic many-body systems which support many kinds of collective motion. While properties of high-frequency vibrations (giant resonances) may be well reproduced by the random-phase approximation (RPA), some low-frequency vibrations exhibit an anharmonic nature that the RPA cannot describe. Shape coexistence and fission phenomena in nuclei and clusters also have such a large amplitude nature. In order to investigate these kinds of large amplitude collective motion, one would like to reduce the number of degrees of freedom to a few judiciously chosen collective coordinates. In order to determine the collective coordinates self-consistently, we use the theory of adiabatic
We formulate a finite-temperature scheme of the variational cluster approximation (VCA) particularly suitable for an exact-diagonalization cluster solver. Based on the analytical properties of the single-particle Green's function matrices, we explicitly show the branch-cut structure of logarithm of the complex determinant functions appearing in the self-energy-functional theory (SFT) and whereby construct an efficient scheme for the finite-temperature VCA. We also derive the explicit formulas for entropy and specific heat within the framework of the SFT. We first apply the method to explore the antiferromagnetic order in a half-filled Hubbard model by calculating the entropy, specific heat, and single-particle excitation spectrum for different values of on-site Coulomb repulsion
U and temperature
T. We also calculate the
T dependence of the single-particle excitation spectrum in the strong coupling region, and discuss the overall similarities to and the fine differences from the spectrum obtained by the spin-density-wave mean-field theory at low temperatures and the Hubbard-I approximation at high temperatures. Moreover, we show a necessary and sufficient condition for the third law of thermodynamics in the SFT. On the basis of the thermodynamic properties, such as the entropy and the double occupancy, calculated via the
T and/or
U derivative of the grand potential, we obtain a crossover diagram in the
(U,T) plane, which separates a Slater-type insulator and a Mott-type insulator. Next, we demonstrate the finite-temperature scheme in the cluster-dynamical-impurity approximation (CDIA), i.e., the VCA with noninteracting bath orbitals attached to each cluster, and study the paramagnetic Mott metal-insulator transition in the half-filled Hubbard model. Formulating the finite-temperature CDIA, we first address a subtle issue regarding the treatment of the artificially introduced bath degrees of freedom which are absent in the originally considered Hubbard model. We then apply the finite-temperature CDIA to calculate the finite-temperature phase diagram in the
(U,T) plane. Metallic, insulating, coexistence, and crossover regions are distinguished from the bath-cluster hybridization-variational-parameter dependence of the grand-potential functional. We find that the Mott transition at low temperatures is discontinuous, and the coexistence region of the metallic and insulating states persists down to zero temperature. The result obtained here by the finite-temperature CDIA is complementary to the previously reported zero-temperature CDIA phase diagram.