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arXiv:2006.14292 · Physical review. B, Condensed matter

Some properties of the eigenstates in the many-electron problem

Jacob Szeftel, A. Khater

Published Nov 15, 1996• 8 citations
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Abstract

A general Hamiltonian H of electrons in finite concentration, interacting via any two-body coupling inside a crystal of arbitrary dimension, is considered. For simplicity and without loss of generality, a one-band model is used to account for the electron-crystal interaction. The electron motion is described in the Hilbert space ${\mathit{S}}_{\mathrm{\ensuremath{\varphi}}}$, spanned by a basis of Slater determinants of one-electron Bloch wave functions. Electron pairs of total momentum K and projected spin \ensuremath{\zeta}=0,\ifmmode\pm\else\textpm\fi{}1 are considered in this work. The Hamiltonian then reads H=${\mathit{H}}_{\mathit{D}}$+${\ensuremath{\sum}}_{\mathit{K},\mathrm{\ensuremath{\zeta}}}$${\mathit{H}}_{\mathit{K},\mathrm{\ensuremath{\zeta}}}$, where ${\mathit{H}}_{\mathit{D}}$ consists of the diagonal part of H in the Slater determinant basis. ${\mathit{H}}_{\mathit{K},\mathrm{\ensuremath{\zeta}}}$ describes the off-diagonal part of the two-electron scattering process which conserves K and \ensuremath{\zeta}. This Hamiltonian operates in a subspace of ${\mathit{S}}_{\mathrm{\ensuremath{\varphi}}}$, where the Slater determinants consist of pairs characterized by the same K and \ensuremath{\zeta}. It is shown that the whole set of eigensolutions \ensuremath{\psi},\ensuremath{\epsilon} of the time-independent Schr\"odinger equation (H-\ensuremath{\epsilon})\ensuremath{\psi}=0 divides into two classes, ${\mathrm{\ensuremath{\psi}}}_{1}$,${\mathrm{\ensuremath{\epsilon}}}_{1}$ and ${\mathrm{\ensuremath{\psi}}}_{2}$,${\mathrm{\ensuremath{\epsilon}}}_{2}$. The eigensolutions of class 1 are characterized by the property that for each solution ${\mathrm{\ensuremath{\psi}}}_{1}$,${\mathrm{\ensuremath{\epsilon}}}_{1}$ there is a single K and \ensuremath{\zeta} such that (${\mathit{H}}_{\mathit{D}}$+${\mathit{H}}_{\mathit{K},\mathrm{\ensuremath{\zeta}}}$-${\mathrm{\ensuremath{\epsilon}}}_{1}$)${\mathrm{\ensuremath{\psi}}}_{\mathit{K},\mathrm{\ensuremath{\zeta}}}$=0 where, in general, ${\mathrm{\ensuremath{\psi}}}_{1}$\ensuremath{\ne}${\mathrm{\ensuremath{\psi}}}_{\mathit{K},\mathrm{\ensuremath{\zeta}}}$, whereas each solution ${\mathrm{\ensuremath{\psi}}}_{2}$,${\mathrm{\ensuremath{\epsilon}}}_{2}$ of class 2 fulfills (${\mathit{H}}_{\mathit{D}}$-${\mathrm{\ensuremath{\epsilon}}}_{2}$)${\mathrm{\ensuremath{\psi}}}_{2}$=0. We prove also that the eigenvectors of class 1 have off-diagonal long-range order, whereas those of class 2 do not. Finally, our result shows that off-diagonal long-range order is not a sufficient condition for superconductivity. \textcopyright{} 1996 The American Physical Society.

DOI
10.1103/physrevb.54.13581

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Various methods and approximation schemes are used to study many-electron interacting systems. Two important many-particle models, the Anderson model and the Hubbard model, and their electromagnetic properties have been investigated in many parameter regimes, and applied to physical systems. An Anderson single-impurity model Hamiltonian based calculation of the magnetic susceptibility is performed for YbN in the presence of crystal fields using an alteration of the Non-Crossing Approximation proposed by Zwicknagl et.al., incorporating parameters obtained from ab initio band structure calculations. It yields good agreement with experimental data. For the Anderson lattice model, a variational scheme which uses specific many-electron wavefunctions as basis is applied to both one- and two-dimensional systems represented by symmetric Anderson lattice Hamiltonians. Without much computational effort, the ground state energy is well approximated, especially in strong-coupling limit. Some electronic properties are examined using the variational ground state wavefunction. The one-dimensional Hubbard model has been solved exactly for small-size clusters by diagonalizing the Hamiltonian in the basis of many-electron Bloch states. The results for the energy spectrum and eigenfunctions of the ground state and low-lying excited states are presented. Also, mean field calculations of the two-dimensional single-band Hubbard model and Cu-O lattice model (three-band Hubbard model) are carried out for various physical quantities including the energy, occupation probability, staggered magnetization, momentum distribution Fermi surface and density of states, by using a projection operator formalism. To develop a systematic approach to solving many-electron problems, the many-particle partition function for the free electron gas system is explored using a cumulant expansion scheme. Starting from the ground state, the partition function can be approximated to any order in terms of excitation energy. Its application to interacting systems such as the Anderson model and the Hubbard model is briefly discussed.
We discuss the one-dimensional Hubbard model for a finite chain of atoms, that is within the single band approximation, in the context of the transfer matrix. We show two ways of constructing the finite Hilbert space, one with the basis of electron configurations, and the second created as the antisymmetric part of the orbital and spin function tensor product. We classify the set of all electron configurations according to the action of the symmetric group. We present the Bethe Ansatz (BA) solution for the example of three electrons moving on a ring with N = 6 nodes. After that, we concentrate on giving the motivation for exploring the properties of the transfer matrix. We discuss the scattering and the winding operators in the tensor product space, resulting from the physical and the auxiliary spaces. We consider the transfer matrix as the partial trace over the auxiliary space from the winding operator for the auxiliary particle. After that, we derive the explicit expressions for some elements of the transfer matrix in the basis of the spin electron configurations.
An interacting lattice model describing the subspace spanned by a set of strongly correlated bands is rigorously coupled to density functional theory to enable ab initio calculations of geometric and topological material properties. The strongly correlated subspace is identified from the occupation number band structure as opposed to a mean-field energy band structure. The self-consistent solution of the many-body model Hamiltonian and a generalized Kohn-Sham equation exactly incorporates momentum-dependent and crystal-symmetric correlations into electronic structure calculations in a way that does not rely on a separation of energy scales. Calculations for a multiorbital Hubbard model demonstrate that the theory accurately reproduces the many-body macroscopic polarization.
In this work we investigate some aspects of the physics of strongly correlated systems by taking into account both electron-electron and electron-phonon interactions as basic mechanisms for reproducing electronic correlations in real materials. The relevance of the electron-electron interactions is discussed in the first part of this thesis in the framework of a self-consistent theoretical approach, named Composite Operator Method (COM), which accounts for the relevant quasi-particle excitations in terms of a set of composite operators that appear as a result of the modification imposed by the interactions on the canonical electronic fields. We show that the COM allows the calculation of all the relevant Green’s and correlation functions in terms of a number of unknown internal parameters to be determined self-consistently. Therefore, depending on the balance between unknown parameters and self-consistent equations, exact and approximate solutions can be obtained. By way of example, we discuss the application of the COM to the extended t-U- J-h model in the atomic limit, and to the two-dimensional single-band Hubbard model. In the former case, we show that the COM provides the exact solution of the model in one dimension. We study the effects of electronic correlations as responsible for the formation of a plethora of different charge and/or spin orderings. We report the phase diagram of the model, as well as a detailed analysis of both zero and finite temperature single-particle and thermodynamic properties. As far as the single-band Hubbard model is concerned, we illustrate an approximated selfconsistent scheme based on the choice of a two-field basis. We report a detailed analysis of many unconventional features that arise in single-particle properties, thermodynamics and system’s response functions. We emphasize that the accuracy of the COM in describing the effects of electronic correlations strongly relies on the choice of the basis, paving the way for possible multi-pole extensions to the twofield theory. To this purpose, we also study a three-field approach to the single-band Hubbard model, showing a significant step forward in the agreements with numerical data with respect to the two-pole results. The role of the electron-phonon interaction in the physics of strongly correlated systems is discussed in the second part of this thesis. We show that in highly polarizable lattices the competition between unscreened Coulomb and Fröhlich interactions results in a short-range polaronic exchange term Jp that favours the formation of local and light pairs of bosonic nature, named bipolarons, which condense with a critical temperature well in excess of hundred kelvins. These findings, discussed in the framework of the so-called polaronic t-Jp model, are further investigated in the presence of a finite on-site potential ~U , coming from the competition between on-site Coulomb and Fröhlich interactions. We discuss the role of ~U as the driving parameter for a small-to-large bipolaron transition, providing a possible explanation of the BEC-BCS crossover in terms of the properties of the bipolaronic ground state. Finally, we show that a hard-core bipolarons gas, studied as a charged Bose-Fermi mixture, allows for the description of many non Fermi liquid behaviours, allowing also for a microscopic explanation of pseudogap features in terms of a thermal-induced recombination of polarons and bipolarons, without any assumption on preexisting order or broken symmetries. [edited by Author]
The interacting electron Hamiltonian H = HD + ΣK c HK,ς is consid- ered in the Hilbert space spanned by Slater determinants of Bloch wave functions.HD consists of the diagonal part of H in this basis.K and = 0, ±1 stand for the total momentum and projected spin of electron pairs and HK,, is the off-diagonal part of H describing the most general two-electron scat- tering process conserving K and S. It is shown that the eigenspectrum of H includes all eigenvalues of HD +HK,ς for every K and C value.The associated eigenvectors of H are shown to have off-diagonal long-range order.