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arXiv:cond-mat/0305444 · Physical review. B, Condensed matter

Spectral theorem of many-body Green’s function theory when there are zero eigenvalues of the matrix governing the equations of motion

Peter Fröbrich, P. J. Kuntz

Published Jul 9, 2003• 15 citations
arXivHTMLPDF

Abstract

In using the spectral theorem of many-body Green's function theory in order to relate correlations to commutator Green's functions, it is necessary in the standard procedure to consider the anti-commutator Green's functions as well whenever the matrix governing the equations of motion for the commutator Green's functions has zero eigenvalues. We show that a singular-value decomposition of this matrix allows one to reformulate the problem in terms of a smaller set of Green's functions with an associated matrix having no zero eigenvalues, thus eliminating the need for the anti-commutator functions. The procedure is quite general and easy to apply. It is illustrated for the field-induced reorientation of the magnetization of a ferromagnetic Heisenberg monolayer and it is expected to work for more complicated cases as well.

DOI
10.1103/physrevb.68.014410

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In using the spectral theorem of many-body Green's function theory in order to relate correlations to commutator Green's functions, it is necessary in the standard procedure to consider the anti-commutator Green's functions as well whenever the matrix governing the equations of motion for the commutator Green's functions has zero eigenvalues. We show that a singular-value decomposition of this matrix allows one to reformulate the problem in terms of a smaller set of Green's functions with an associated matrix having no zero eigenvalues, thus eliminating the need for the anti-commutator functions. The procedure is quite general and easy to apply. It is illustrated for the field-induced reorientation of the magnetization of a ferromagnetic Heisenberg monolayer and it is expected to work for more complicated cases as well.
The spectral theorem of many-body Green function theory relates thermodynamic correlations to Green functions. More often than not, the matrix governing the equations of motion has zero eigenvalues. In this case, the standard textbook approach requires both commutator and anti-commutator Green functions to obtain equations for that part of the correlation which does not lie in the null space of the matrix. In this paper, we show that this procedure fails if the projector onto the null space is dependent on the momentum vector, k . We propose an alternative formulation of the theory in terms of the non-null space alone and we show that a solution is possible if one can find a momentum-independent projector onto some subspace of the non-null space. To do this, we enlist the aid of the singular value decomposition of in order to project out the null space, thus reducing the size of the matrix and eliminating the need for the anti-commutator Green function. We extend our previous work (Fröbrich and Kuntz 2003 Phys. Rev. B 68 014410), dealing with a ferromagnetic Heisenberg monolayer and a momentum-independent projector onto the null space, to models where both multilayer films and a momentum-dependent projector are considered. We develop the numerical methods capable of handling these cases and offer a computational algorithm that should be applicable to any similar problem arising in Green function theory.
In the usual theory of the two-time Green's function, decoupling techniques are introduced in order to obtain a self-closed equation for the lowest order Green's function. These decouplings give neither the correct temperature dependence (the absence of a T3{T}^{3}T3 term) of magnetization nor the correct correlation function $〈{{S}_{j}}^{\ensuremath{-}}{{S}_{j}}^{\ensuremath{-}}{{S}_{k}}^{+}{{S}_{l}}^{+}〉$, which should be zero by definition. In this paper the equation of motion for the higher order Green's function is solved in the approximation which will lead to correct results up to terms of order T3{T}^{3}T3 in these quantities. Employing this higher order Green's function, it is found that the correction to the magnetization consists of a term of order T4{T}^{4}T4 and a divergent term and that the correlation function consists of a term of order T3{T}^{3}T3 and a divergent term. A method extracting a significant part from this divergent term is found by analyzing a system of two interacting \textonehalf{} spins. By this method, it is shown that the T3{T}^{3}T3 term in the magnetization is completely eliminated and that the correlation function $〈{{S}_{j}}^{\ensuremath{-}}{{S}_{j}}^{\ensuremath{-}}{{S}_{k}}^{+}{{S}_{l}}^{+}〉$ vanishes identically.
The one-dimensional Heisenberg model with S = 1/2 is treated with the use of the two-time Green's functions. The hierarchy of the equations of motion of the Green'f functions is decoupled at a stage one-step further than Tyablikov's decoupling. The thermal average of the spin component, ≪ Sz >, is set to zero, becaure the long-range order does not exist in one dimension. Instead, our Green's functions are expressed in terms of the correlation functions cn ≡4≪ S0zSnz >. The Green's function is essentially of the form representing undamped spin waves, whose spactrum depends on c1, c2 and one more parameter. They are determined by the requirement that c1 and c2 should be self-consistent and that c0 should be unity. The self-consistency equations have been solved analytically at high- and low-temperature limits, and also solved numerically in the whole range of the temperature. Thermodynamic quantities have been calculated using these solutions. It has turned out that the theory gives the correct high-temperature expansion for the thermodynamic quantities and the correlation functions. The latter is expressed by cn = (J / 4 kBT )n. In the case of ferromagnetic coupling, the correlation function cn at T = 0 is equal to 1/3 for all n's. This is what is expected from the correct ground state of the ferromagnetic Heisenberg system. The spin-wave spectrum at T = 0 also agrees with the correct one. At T ≪J/ kB, we find that the specific heat goes as T1/2 and the susceptibility goes as T-2. The gross feature of the temperature-dependence of the thermodynamic quantities agrees with Bonner and Fisher. In the case of the antiferromagnetic Heisenberg model, we find c1 = -0.55407 and c2 = 0.16100 at T = 0, which are fairly close to the exact values. The thermodynamic quantities are also in gross agreement with Bonner and Fisher.
We formulate the spectral-density method in classical statistical mechanics in strict analogy with the known quantum version, and we apply it to the classical Heisenberg ferromagnetic model in an external field. A new formula for the magnetization in the classical formulation of spin-vector Green functions is derived for arbitrary spatial dimensionality. Furthermore, the static properties of the one- and three-dimensional cases are considered in detail. We obtain accurate results over a wide range of temperatures with the external field for the one-dimensional model and without field for the three-dimensional model. In the first case very good agreement with the exact numerical transfer-matrix data is also found in the region of higher temperature where the interacting-boson approach fails. In particular the zero-field susceptibility results are found to be consistent with the exact results obtained by Fisher.
In this paper, an extended spectral theorem is given, which enables one to calculate the correlation functions when complex eigenvalues appear. To do so, a Fourier transformation with a complex argument is utilized. We treat all the Matsbara frequencies, including Fermionic and Bosonic frequencies, on an equal footing. It is pointed out that when complex eigenvalues appear, the dissipation of a system cannot simply be ascribed to the pure imaginary part of the Green function. Therefore, the use of the name fluctuation-dissipation theorem should be careful.
A well-established method to deal with highly correlated systems is based on the expansion of the Green's function in terms of spectral moments. In the context of the Composite Operator Method one approximation is proposed: a set of n composite fields is assumed as fundamental basis and the dynamics is considered up to the order s. The resulting Green's function has a sn-pole structure. The truncation of the hierarchy of the equations of motion is made at the s-th order and the first s-1 equations are treated exactly. A theorem, which rules the conservation of the spectral moments, is presented. The procedure is applied to the Hubbard model and a recurrence relation for the calculation of its electronic spectral moments is derived.