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Journal of Physics Condensed Matter

A recursive solution of Heisenberg's equation and its interpretation

James F. Annett, W Matthew, W. M. C. Foulkes, Roger Haydock

Published Aug 8, 1994• 13 citations
Publisher

Abstract

We present the generalization of the recursion method of Haydock and co-workers to systems of many interacting particles. This new method has close similarities to the memory function or Mori formalism, but with some important differences. Heisenberg's equation for the time evolution of a microscopic operator is recursively transformed into a tridiagonal matrix equation. This equation resolves the operator into components corresponding to transitions of different energies. The projected spectrum of transitions has a continued fraction expansion given by the elements of the tridiagonal matrix. We show that for an appropriate choice of inner product this density of transitions obeys a generalization of the black body theorem of electromagnetism, in that it is exponentially insensitive to distant parts of the system. This implies that the projected density of transitions is computationally stable and can be calculated even in macroscopic many-body systems. We argue that the physical content of the density of transitions is determined by the nature of its singular points, such as discrete transitions, continuous spectrum, band edges and van Hove singularities.

DOI
10.1088/0953-8984/6/32/008

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We present the generalization of the recursion method of Haydock and co-workers to systems of many interacting particles. This new method has close similarities to the memory function or Mori formalism, but with some important differences. Heisenberg's equation for the time evolution of a microscopic operator is recursively transformed into a tridiagonal matrix equation. This equation resolves the operator into components corresponding to transitions of different energies. The projected spectrum of transitions has a continued fraction expansion given by the elements of the tridiagonal matrix. We show that for an appropriate choice of inner product this density of transitions obeys a generalization of the black body theorem of electromagnetism, in that it is exponentially insensitive to distant parts of the system. This implies that the projected density of transitions is computationally stable and can be calculated even in macroscopic many-body systems. We argue that the physical content of the density of transitions is determined by the nature of its singular points, such as discrete transitions, continuous spectrum, band edges and van Hove singularities.
The recursion method of Haydock, Heine and Kelly is a powerful tool for calculating diagonal matrix elements of the resolvent of quantum-mechanical Hamiltonian operators by elegantly expressing them in terms of continued fractions. In this paper we extend the recursion method to off-diagonal matrix elements of general (possibly non-Hermitian) operators and apply it to the simulation of molecular optical absorption and photoemission spectra within time-dependent density-functional and many-body perturbation theories, respectively. This method is demonstrated with a couple of applications to the optical absorption and photoemission spectra of the caffeine molecule.
A method is presented for calculating binding energies and other properties of extended interacting system using the projected density of transitions (PDOT) which is the probability distribution for transitions of different energies induced by a given localized operator, the operator on which the transitions are projected. It is shown that the transition contributing to the PDOT at each energy is the one which disturbs the system least, and so, by projecting on appropriate operators, the binding energies of equilibrium electronic states and the energies of their elementary excitations can be calculated. The PDOT may be expanded as a continued fraction by the recursion method, and as in other cases the continued fraction converges exponentially with the number of arithmetic operations, independent of the size of the system, in contrast to other numerical methods for which the number of operations increases with system size to maintain a given accuracy. These properties are illustrated with a calculation of the binding energies and zone-boundary spin-wave energies for an infinite spin-12\frac{1}{2}21​ Heisenberg chain, which is compared with analytic results for this system and extrapolations from finite rings of spins.
A detailed account of the density matrix formalism and the resolvent operator theory is given. The statistical mixture of quantum states is described in terms of the density matrix operator, a concept which in an elegant manner allows one to obtain the ensemble average of an observable [a Hermitian operator, which eigenspectrum is complete]. On the basis of an integral equation for the evolution operator, described in the Interaction Representation, the Liouville equation, describing the dynamical evolution of the density matrix operator, is established. A comprehensive analysis of thermal equilibrium in electron systems is presented. For a description of the dynamical time evolution of a system in contact with a heat bath, a reservoir in thermal equilibrium, the den- sity matrix operator approach is shown to be extremely convenient. The Kubo formalism for the time-dependent density matrix is discussed in its most general form. The so-called resolvent propagator formalism is set up starting from a discussion of the analytical part of a Dirac delta function. Having established integral equations for the retarded and advanced scalar propagator operators, the resolvent propagator concept is introduced and analyzed. The resolvent of the Hamiltonian is of particular importance in physics, and the singularities of this resolvent (poles and branch cuts) are identified. We finish by a study of correlated systems in terms of the reduced density matrix operator concept.
The Mori-Zwanzig projection operator formalism is a powerful method for the derivation of mesoscopic and macroscopic theories based on known microscopic equations of motion. It has applications in a large number of areas including fluid mechanics, solid-state theory, spin relaxation theory, and particle physics. In its present form, however, the formalism cannot be directly applied to systems with time-dependent Hamiltonians. Such systems are relevant in many scenarios such as driven soft matter or nuclear magnetic resonance. In this article we derive a generalization of the present Mori-Zwanzig formalism that is able to treat also time-dependent Hamiltonians. The extended formalism can be applied to classical and quantum systems, close to and far from thermodynamic equilibrium, and even in the case of explicitly-time-dependent observables. Moreover, we develop a variety of approximation techniques that enhance the practical applicability of our formalism. Generalizations and approximations are developed for both equations of motion and correlation functions. Our formalism is demonstrated for the important case of spin relaxation in a time-dependent external magnetic field. The Bloch equations are derived together with microscopic expressions for the relaxation times.
In some cases the state of a quantum system with a large number of subsystems can be approximated efficiently by the density-matrix renormalization group, which makes use of redundancies in the description of the state. Here we show that the achievable efficiency can be much better when performing density-matrix renormalization group calculations in the Heisenberg picture, as only the observable of interest but not the entire state is considered. In some nontrivial cases, this approach can even be exact for finite bond dimensions.