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Physical Review B

Canonical perturbation theory for inhomogeneous systems of interacting fermions

T. Kostyrko, Bogdan R. Bułka

Published Jul 26, 2011• 12 citations
Publisher

Abstract

We consider a model of interacting fermions on a lattice with a strong on-site term and a weak intersite one. The model is defined in terms of Hubbard operators and takes into account the local lattice defects as well as the magnetic field. Using a canonical perturbation theory we obtain explicit formulas for parameters of the effective Hamiltonian exact up to second order with respect to the intersite term. We show how the method can be generalized recursively to higher orders and exemplify the procedure with an application to a single band Hubbard model with defects and to its two-orbital extension.

DOI
10.1103/physrevb.84.035123

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We consider a model of interacting fermions on a lattice with a strong on-site term and a weak intersite one. The model is defined in terms of Hubbard operators and takes into account the local lattice defects as well as the magnetic field. Using a canonical perturbation theory we obtain explicit formulas for parameters of the effective Hamiltonian exact up to second order with respect to the intersite term. We show how the method can be generalized recursively to higher orders and exemplify the procedure with an application to a single band Hubbard model with defects and to its two-orbital extension.
We investigate the problem of constructing solvable models of nonrelativistic spin-1/2 interacting fermions on an infinite lattice. The extended Hubbard model, which includes the direct and exchange intersite interaction, is considered. The hopping term in the Hamiltonian is not restricted to nearest-neighbor sites (the ``overjumping'' model), but the short-range character of the standard Hubbard model is retained. The solutions in one- and two-particle sectors are obtained in an explicit form by using the theory of Weierstrass elliptic functions. The possibilities of further development of models of that type are also considered.
Abstract Band models with intrasite (Hubbard) and intersite Coulomb interactions are treated in a cluster approximation taking into account the interactions and the transfer within clusters of sites rigorously. Between different clusters the interaction is decoupled in a mean field approximation and the transfer term is treated as a perturbation. The ground‐state energy of the one‐dimensional Hubbard model is calculated up to fourth order in the perturbation and is compared with other approximations and the exact result. In the one‐dimensional spinless fermion model the perturbation is treated without further approximations by solving Dyson's equation for the one‐particle Green's function. The order‐disorder transition in this model is discussed.
We develop a real-space extension of the dual fermion approach. This method is formulated in terms of real-space Green's functions and local vertex functions, which enables us to discuss local and nonlocal correlations in inhomogeneous systems with an arbitrary geometric structure. We first demonstrate that the approach gives us reasonable results for a homogenous periodic system by taking into account onsite and nearest-neighbor intersite correlations. Moreover, we study the half-filled Hubbard model on the quasiperiodic Penrose lattice and clarify the role of intersite correlations for the Mott transition. The intersite correlations lead to a rich structure in local observables which is inherited from the quasiperiodic structure of the lattice.
We investigate two-site electronic correlations within generalized Hubbard model, which incorporates the conventional Hubbard model (parameters: t (hopping between nearest neighbours), U (Coulomb repulsion (attraction))) supplemented by the intersite Coulomb interactions (parameters: J (1) (parallel spins), J (2) (antiparallel spins)) and the hopping of the intrasite Cooper pairs (parameter: V ).As a first step we find the eigenvalues Eα and eigenvectors |E α of the dimer and we represent each partial Hamiltonian Eα|Eα Eα| (α = 1, 2, . . ., 16) in the second quantization with the use of the Hubbard and spin operators.Each dimer energy level possesses its own Hamiltonian describing different two-site interactions which can be active only in the case when the level will be occupied by the electrons.A typical feature is the appearance of two generalized t-J interactions ascribed to two different energy levels which do not vanish even for U = J (1) = J (2) = V = 0 and their coupling constants are equal to ±t in this case.In the large U -limit for J (1) = J (2) = V = 0 there is only one t-J interaction with coupling constant equal to 4t 2 /|U | as in the case of a real lattice.The competition between ferromagnetism, antiferromagnetism and superconductivity (intrasite and intersite pairings) is also a typical feature of the model because it persists in the case U = J (1) = J (2) = V = 0 and t = 0.The same types of the electronic, competitive interactions are scattered between different energy levels and therefore their thermodynamical activities are dependent on the occupation of these levels.It qualitatively explains the origin of the phase diagram of the model.We consider also a real lattice as a set of interacting dimers to show that the competition between magnetism and superconductivity seems to be universal for fermionic lattice models.
A linked-diagram perturbation expansion of the linear half-filled-band Hubbard model is developed and carried out through seventh order. The zero-order Hamiltonian is taken to be the intrasite Coulomb repulsion terms, and the perturbation is taken to be the intersite interaction. The degenerate perturbation theory applied here results in an effective Hamiltonian defined on a simple spin space, and is found to consist of terms involving nearest-neighbor, next-nearest-neighbor, and biquadratic spin operators.
Abstract The diagrammatic strong‐coupling perturbation theory (SCPT) for correlated electron systems is developed for intersite Coulomb interaction and for a nonorthogonal basis set. The construction is based on iterations of exact closed equations for many‐electron Green functions (GFs) for Hubbard operators in terms of functional derivatives with respect to external sources. The graphs, which do not contain the contributions from the fluctuations of the local population numbers of the ion states, play a special role: a one‐to‐one correspondence is found between the subset of such graphs for the many‐electron GFs and the complete set of Feynman graphs of weak‐coupling perturbation theory (WCPT) for single‐electron GFs. This fact is used for formulation of the approximation of renormalized Fermions (ARF) in which the many‐electron quasi‐particles behave analogously to normal Fermions. Then, by analyzing: (a) Sham's equation, which connects the self‐energy and the exchange–correlation potential in density functional theory (DFT); and (b) the Galitskii and Migdal expressions for the total energy, written within WCPT and within ARF SCPT, a way we suggest a method to improve the description of the systems with correlated electrons within the local density approximation (LDA) to DFT. The formulation, in terms of renormalized Fermions LDA (RF LDA), is obtained by introducing the spectral weights of the many‐electron GFs into the definitions of the charge density, the overlap matrices, effective mixing and hopping matrix elements, into existing electronic structure codes, whereas the weights themselves have to be found from an additional set of equations. Compared with LDA+U and self‐interaction correction (SIC) methods, RF LDA has the advantage of taking into account the transfer of spectral weights, and, when formulated in terms of GFs, also allows for consideration of excitations and nonzero temperature. Going beyond the ARF SCPT, as well as RF LDA, and taking into account the fluctuations of ion population numbers would require writing completely new codes for ab initio calculations. The application of RF LDA for ab initio band structure calculations for rare earth metals is presented in part II of this study (this issue). © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005