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Physical Review A

Parametric equations of motion for the transition operator and the Green’s operator

Hansong Cheng, HERSCHEL A. RABITZ, Robert C. Forrey

Published Aug 12, 2002• 0 citations
Publisher

Abstract

An approach based on parametric equations of motion for the transition operator and the Green's operator is presented. The formulation applies generally to discrete and continuous states of quantum-mechanical many-body systems. The method provides an alternative to solving the Schr\"odinger equation as a boundary value problem by replacing it with an equivalent initial value problem.

DOI
10.1103/physreva.66.022704

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An approach based on parametric equations of motion for the transition operator and the Green's operator is presented. The formulation applies generally to discrete and continuous states of quantum-mechanical many-body systems. The method provides an alternative to solving the Schr"odinger equation as a boundary value problem by replacing it with an equivalent initial value problem.
A formulation of many-body perturbation theory starting from the operator equation (H,Q + )= omega Q + is presented. The method of solution is based on an operator scalar product, (X/Y)=Tr(X + Y), which allows the use of resolvent and partitioning techniques to establish Rayleigh-Schrodinger or Brillouin-Wigner perturbation theory for the excitation energy and excitation operator, Q + . The excitation operator contains all information about the two states involved in the transition. Specific results are given for removal or addition of an electron and for excitations of particle-hole type and comparison with the Green's function methods is made.
In the past few chapters, the Schrödinger equation has been developed and applied to the solution of a number of quantum mechanical problems, mainly to develop experience with the results of simple and common systems. The results from these examples can be summarized relatively simply. In general, quantization enters the problem through the non-commuting nature of conjugate operators such as position and momentum as well as from classical boundary quantization. This has led to the Schrödinger equation itself being the primary equation of motion for the wave function solution to the problem. In essence, duality is incredibly important and is the basic method by which the electron is treated as a wave, rather than as a particle, and the wave equation of interest is the Schrödinger equation. When boundary conditions are applied, either through potential barriers or through the form of the potential (as in the harmonic oscillator), the time-independent Schrödinger equation yields solutions that are often special functions. Examples of this are the sines and cosines in the rectangular-barrier case, the Airy functions in the triangular-well case, and the Hermite polynomials in the harmonic oscillator case.
Non‐relativistic quantum systems are analyzed theoretically or by numerical approaches using the Schrödinger equation. Compared to the options available to treat classical mechanical systems this is limited, both in methods and in scope. However, based on Nelson's stochastic mechanics, the mathematical structure of quantum mechanics has in some aspects been developed into a form analogous to classical analytical mechanics. We show here that finding the Nash equilibrium for a stochastic optimal control problem, which is the quantum equivalent to Hamilton's principle of least action, allows to derive two things: i) the Schrödinger equation as the Hamilton‐Jacobi‐Bellman equation of this optimal control problem and ii) a set of quantum dynamical equations which are the generalization of Hamilton's equations of motion to the quantum world. We derive their general form for the non‐stationary and the stationary case. For the harmonic oscillator, the stationary equations lead to the coherent states, and we establish a numerical procedure to solve for the ground state properties without using the Schrödinger equation. image
The "quantum equation" should "carry the quantum conditions in itself" (Second Commun., p. 511); 2. There should be a special mathematical method for solving the stationary Schrödinger equation, which accounts for the non-classical character of the quantization problem, ie, which is different from the classical eigenvalue methods for calculating the (eigen)modes of strings, resonators and so on (ibid., p. 513);3. The derivation should uniquely decide, that the energy rather than the frequency values are discretized (ibid., pp.511, 519), since only the former means true quantization, while the latter corresponds to the classical discretization mentioned in requirement 2;4. The use of the classical expressions for the kinetic and potential energies should be justified (Fourth Commun., p. 113).Schrödinger's requirements 1 and 2 mean, that -contrary to the very title of the papersquantization is actually not an eigenvalue problem.For in the latter the discretization is imposed not by the differential equation itself, but by the boundary conditions, and this is the classical discretization for standing waves in organ pipes etc.I will fulfill all four requirements by treating quantization as a selection problem.The number of stationary states of a quantum system is smaller than that of a classical system [6].I will describe, (i), the selection of quantum systems out of the set of all mechanical systems and, (ii), the selection of their stationary states out of the continuum of classical stationary states.Earlier arguing [19][10] is improved and extended in several essential points. Elements of an Eulerian representation of classical mechanics Euler's axiomsLeonhard Euler [20][21][22][23][24][25] was the first to apply the calculus to all areas of mathematics and mechanics of his time, and he developed novel methods, such as the calculus of variations and topology.Moreover, he worked out an axiomatic of mechanics, where only Newton's Law (axiom) 1 concerning the conservation of stationary states is retained as an axiom, while Newton's Laws (axioms) 2 and 3 concerning the change of stationary states are treated as problems to be solved (for a detailed account, see [19][10][45]).This allows for introducing alternative equations of motion without loosing the contact to CM.The existence of stationary states is postulated in the following axioms (as in Newton's axioms, rotatory motion is not considered). Axiom E0: Every body is either resting or moving.This means, that the subsequent axioms E1 and E2 are not independent of each other; they exclude each other and, at once, they are in harmony with each other [22].
A new equation of motion, which describes the time evolution of the PPP representation in the Schr\"odinger picture, is derived. The equation applies to a very general class of Hamiltonians, and thus should be useful in many problems. As a demonstration of the usefulness of this equation, some known results are recovered by its direct application.