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Physical review. B, Solid state

Functional-derivative study of the Hubbard model. II. Self-consistent equation and its complete solution

Tadashi Arai, Morrel H. Cohen

Published Feb 15, 1977• 5 citations
Publisher

Abstract

We develop a self-consistent method to solve the basic equation for the self-energy correction of the Hubbard model obtained in the preceding paper. The term $\ensuremath{\pi}[\ensuremath{\Delta}]$ involving second functional derivatives is neglected and the quantities $〈{N}_{R\ensuremath{\sigma}}(t)〉$ and $〈{C}_{R\ensuremath{\sigma}}^{\ifmmode\dagger\else\textdagger\fi{}}(t){C}_{{R}^{\ensuremath{'}\ensuremath{'}}\ensuremath{\sigma}}(t)〉$ are initially assumed to be independent of the external fields $\ensuremath{\epsilon}(\ensuremath{\sigma})$ and $\ensuremath{\epsilon}(\overline{\ensuremath{\sigma}})$. Under these restrictions, the complete self-energy correction is shown to be expanded in powers of $\ensuremath{\epsilon}(\ensuremath{\sigma})$ and $\ensuremath{\epsilon}(\overline{\ensuremath{\sigma}})$ in the form $\ensuremath{\Sigma}{R{R}^{\ensuremath{'}}\ensuremath{\sigma}}^{}(t{t}^{\ensuremath{'}})={\ensuremath{\xi}}_{0}(R{R}^{\ensuremath{'}}\overline{\ensuremath{\sigma}}t){\ensuremath{\delta}}_{t{t}^{\ensuremath{'}}}+\ensuremath{\Sigma}{n=0}^{}\ensuremath{\Sigma}{{R}^{\ensuremath{'}\ensuremath{'}}}^{}\ensuremath{\Sigma}{{R}^{\ensuremath{'}\ensuremath{'}\ensuremath{'}}}^{}{\ensuremath{\xi}}^{(n)}(R{R}^{\ensuremath{'}};{R}^{\ensuremath{'}\ensuremath{'}}{R}^{\ensuremath{'}\ensuremath{'}\ensuremath{'}})\ensuremath{\epsilon}({R}^{\ensuremath{'}\ensuremath{'}}{R}^{\ensuremath{'}\ensuremath{'}\ensuremath{'}}\ensuremath{\sigma}t){\ensuremath{\delta}}_{t{t}^{\ensuremath{'}}}$, where ${\ensuremath{\xi}}_{0}$ consists of all possible terms linear in $\ensuremath{\epsilon}(\overline{\ensuremath{\sigma}})$, while ${\ensuremath{\xi}}^{(n)}$ is made up of all possible terms of the $n$th degree in $\ensuremath{\epsilon}(\overline{\ensuremath{\sigma}})$. Equations for ${\ensuremath{\xi}}_{0}$ and ${\ensuremath{\xi}}^{(n)}$ are solved exactly and the resulting series is summed analytically, yielding a compact and complete analytic solution for the restricted equation. The part which is linear in $\ensuremath{\epsilon}$ is shown to be equal to the perturbation result obtained in the preceding paper, confirming the claim that the perturbation result is exact through terms linear in $\ensuremath{\epsilon}$. The method is extended and the effect of $\frac{\ensuremath{\delta}〈N〉}{\ensuremath{\delta}\ensuremath{\epsilon}}$ and $\frac{\ensuremath{\delta}〈{C}^{\ifmmode\dagger\else\textdagger\fi{}}C〉}{\ensuremath{\delta}\ensuremath{\epsilon}}$ is included. The effect is found to eliminate the difficulty that the value of one of the terms in the self-energy correction is abnormally overestimated in the previous result in the split-band, half-filled limit.

DOI
10.1103/physrevb.15.1836

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We develop a self-consistent method to solve the basic equation for the self-energy correction of the Hubbard model obtained in the preceding paper. The term \ensuremathπ[\ensuremathΔ]\ensuremath{\pi}[\ensuremath{\Delta}]\ensuremathπ[\ensuremathΔ] involving second functional derivatives is neglected and the quantities 〈NR\ensuremathσ(t)〉〈{N}_{R\ensuremath{\sigma}}(t)〉〈NR\ensuremathσ​(t)〉 and 〈CR\ensuremathσ\ifmmode†\else\textdagger\fi(t)CR\ensuremath′\ensuremath′\ensuremathσ(t)〉〈{C}_{R\ensuremath{\sigma}}^{\ifmmode\dagger\else\textdagger\fi{}}(t){C}_{{R}^{\ensuremath{'}\ensuremath{'}}\ensuremath{\sigma}}(t)〉〈CR\ensuremathσ\ifmmode†\else\textdagger\fi​(t)CR\ensuremath′\ensuremath′\ensuremathσ​(t)〉 are initially assumed to be independent of the external fields \ensuremathϵ(\ensuremathσ)\ensuremath{\epsilon}(\ensuremath{\sigma})\ensuremathϵ(\ensuremathσ) and \ensuremathϵ(\ensuremathσ‾)\ensuremath{\epsilon}(\overline{\ensuremath{\sigma}})\ensuremathϵ(\ensuremathσ​). Under these restrictions, the complete self-energy correction is shown to be expanded in powers of \ensuremathϵ(\ensuremathσ)\ensuremath{\epsilon}(\ensuremath{\sigma})\ensuremathϵ(\ensuremathσ) and \ensuremathϵ(\ensuremathσ‾)\ensuremath{\epsilon}(\overline{\ensuremath{\sigma}})\ensuremathϵ(\ensuremathσ​) in the form \ensuremathΣRR\ensuremath′\ensuremathσ(tt\ensuremath′)=\ensuremathξ0(RR\ensuremath′\ensuremathσ‾t)\ensuremathδtt\ensuremath′+\ensuremathΣn=0\ensuremathΣR\ensuremath′\ensuremath′\ensuremathΣR\ensuremath′\ensuremath′\ensuremath′\ensuremathξ(n)(RR\ensuremath′;R\ensuremath′\ensuremath′R\ensuremath′\ensuremath′\ensuremath′)\ensuremathϵ(R\ensuremath′\ensuremath′R\ensuremath′\ensuremath′\ensuremath′\ensuremathσt)\ensuremathδtt\ensuremath′\ensuremath{\Sigma}{R{R}^{\ensuremath{'}}\ensuremath{\sigma}}^{}(t{t}^{\ensuremath{'}})={\ensuremath{\xi}}_{0}(R{R}^{\ensuremath{'}}\overline{\ensuremath{\sigma}}t){\ensuremath{\delta}}_{t{t}^{\ensuremath{'}}}+\ensuremath{\Sigma}{n=0}^{}\ensuremath{\Sigma}{{R}^{\ensuremath{'}\ensuremath{'}}}^{}\ensuremath{\Sigma}{{R}^{\ensuremath{'}\ensuremath{'}\ensuremath{'}}}^{}{\ensuremath{\xi}}^{(n)}(R{R}^{\ensuremath{'}};{R}^{\ensuremath{'}\ensuremath{'}}{R}^{\ensuremath{'}\ensuremath{'}\ensuremath{'}})\ensuremath{\epsilon}({R}^{\ensuremath{'}\ensuremath{'}}{R}^{\ensuremath{'}\ensuremath{'}\ensuremath{'}}\ensuremath{\sigma}t){\ensuremath{\delta}}_{t{t}^{\ensuremath{'}}}\ensuremathΣRR\ensuremath′\ensuremathσ(tt\ensuremath′)=\ensuremathξ0​(RR\ensuremath′\ensuremathσ​t)\ensuremathδtt\ensuremath′​+\ensuremathΣn=0\ensuremathΣR\ensuremath′\ensuremath′\ensuremathΣR\ensuremath′\ensuremath′\ensuremath′\ensuremathξ(n)(RR\ensuremath′;R\ensuremath′\ensuremath′R\ensuremath′\ensuremath′\ensuremath′)\ensuremathϵ(R\ensuremath′\ensuremath′R\ensuremath′\ensuremath′\ensuremath′\ensuremathσt)\ensuremathδtt\ensuremath′​, where \ensuremathξ0{\ensuremath{\xi}}_{0}\ensuremathξ0​ consists of all possible terms linear in \ensuremathϵ(\ensuremathσ‾)\ensuremath{\epsilon}(\overline{\ensuremath{\sigma}})\ensuremathϵ(\ensuremathσ​), while \ensuremathξ(n){\ensuremath{\xi}}^{(n)}\ensuremathξ(n) is made up of all possible terms of the nnnth degree in \ensuremathϵ(\ensuremathσ‾)\ensuremath{\epsilon}(\overline{\ensuremath{\sigma}})\ensuremathϵ(\ensuremathσ​). Equations for \ensuremathξ0{\ensuremath{\xi}}_{0}\ensuremathξ0​ and \ensuremathξ(n){\ensuremath{\xi}}^{(n)}\ensuremathξ(n) are solved exactly and the resulting series is summed analytically, yielding a compact and complete analytic solution for the restricted equation. The part which is linear in \ensuremathϵ\ensuremath{\epsilon}\ensuremathϵ is shown to be equal to the perturbation result obtained in the preceding paper, confirming the claim that the perturbation result is exact through terms linear in \ensuremathϵ\ensuremath{\epsilon}\ensuremathϵ. The method is extended and the effect of \ensuremathδ〈N〉\ensuremathδ\ensuremathϵ\frac{\ensuremath{\delta}〈N〉}{\ensuremath{\delta}\ensuremath{\epsilon}}\ensuremathδ\ensuremathϵ\ensuremathδ〈N〉​ and \ensuremathδ〈C\ifmmode†\else\textdagger\fiC〉\ensuremathδ\ensuremathϵ\frac{\ensuremath{\delta}〈{C}^{\ifmmode\dagger\else\textdagger\fi{}}C〉}{\ensuremath{\delta}\ensuremath{\epsilon}}\ensuremathδ\ensuremathϵ\ensuremathδ〈C\ifmmode†\else\textdagger\fiC〉​ is included. The effect is found to eliminate the difficulty that the value of one of the terms in the self-energy correction is abnormally overestimated in the previous result in the split-band, half-filled limit.
The functional-derivative method of calculating the Green's function developed earlier for the Hubbard model is generalized and used to obtain a fully renormalized solution. Higher-order functional derivatives operating on the basic Green's functions, GGG and $\ensuremath{\Gamma}$, are all evaluated explicitly, thus making the solution applicable to the narrow-band region as well as the wide-band region. Correction terms $\ensuremath{\Phi}$ generated from functional derivatives of equal-time Green's functions of the type $\frac{{\ensuremath{\delta}}^{n}〈N〉}{\ensuremath{\delta}{\ensuremath{\epsilon}}^{n}}$, etc., with $n\ensuremath{\ge}2$. It is found that the $\ensuremath{\Phi}'\mathrm{s}$ are, in fact, renormalization factors involved in the self-energy $\ensuremath{\Sigma}$ and that the structure of the $\ensuremath{\Phi}'\mathrm{s}$ resembles that of $\ensuremath{\Sigma}$ and contains the same renormalization factors $\ensuremath{\Phi}$. The renormalization factors $\ensuremath{\Phi}$ are shown to satisfy a set of equations and can be evaluated self-consistently. In the presence of the $\ensuremath{\Phi}'\mathrm{s}$, all difficulties found in the previous results (papers I and II) are removed, and the energy spectrum $\ensuremath{\omega}$ can now be evaluated for all occupations nnn. The Schwinger relation is the only basic relation used in generating this fully self-consistent Green's function, and the Baym-Kadanoff continuity condition is automatically satisfied.
In order to study the properties of the Hubbard model for narrow bands, a systematic treatment of the equations of motion of the Green's functions appropriate to that model has been developed. Higher-order Green's functions are reduced to functional derivatives of the basic Green's function GGG and calculated iteratively in a perturbation scheme which takes the Hubbard I solution G0{G}_{0}G0​ as the zeroth-order Green's function. A zeroth-order approximation to the self-energy correction obtained by inserting G0{G}_{0}G0​ into the functional derivatives is compared with various existing solutions. The perturbation scheme is further extended to an infinite order and the self-energy is calculated exactly up to terms linear in the hopping motion $\ensuremath{\epsilon}$, a result which has not been obtained previously. The self-energy correction in this final result is drastically different from the zeroth-order solution, demonstrating the importance of the infinite-order iterative procedure. Finally, the electron correlations included in the final result are discussed in terms of diagrams.
Nonperturbative solutions to the Hubbard model are found by using the functional derivative method. A system of closed equations is obtained for the Green's functions of the Hubbard model. Exact expressions for the self-energy are derived which involve only first order functional derivatives. A scheme is proposed for systematically calculating self-energy corrections. We apply the solution to finite rings of two and four lattice sites and compare to the results of numerical calculations on these systems.
A linear combination of Hubbard projection operators is used to linearize the equations of motion for the Hubbard model. The Green's funtions in this linearization scheme depend explicitly on the value of the nearest-neighbor density-density correlation function. For the half-filled case we calculate this correlation function by taking variations of the equations of motion with respect to a density field. Three-body vertex corrections are ignored. The expressions we get for the correlation functions along with the equations of motion for the Green's functions form a system of equations that can be solved self-consistently. We solve these equations, both with and without effective vertex corrections, for a half-filled 12-site chain. These results are compared to numerically exact Lanczos solutions and to standard mean-field calculations. Calculations of on-site charge corelation, ground-state energy, and long-range spin-spin correlations for intermediate values of U show a significant improvement over standard mean-field techniques.
We present a method of doing many body theory based on the commutator projection operator discussed by Kim and Wilson. Such a method immediately yields the Dyson equation leaving one the task of evaluating the self energy term. Such a term was previously handled by ordinary perturbation theory. We find, on the other hand, an exact set of differential equations involving the self energy and its time derivatives in Zubarev‐like fashion which can be solved self‐consistently in every order of perturbation in contrast to chain breaking procedures which are not in general perturbationally correct. We apply our method to the Hubbard model and find the Esterling and Lange (EL) type result. That is, the form of EL is correct but their T − L(k⇒) expression is not complete. It is worthwhile to point out here that our calculation is done with finite hopping so we do not encounter the degeneracy problem of EL.