The use of variational principles as a calculational tool is reviewed, with special emphasis on methods for constructing such principles. In particular, it is shown that for a very wide class of problems it is possible to construct a variational principle (VP) for just about any given quantity
Q of interest, by routine procedures which do not require the exercise of ingenuity; the resultant VP will yield an estimate of
Q correct to second order whenever the quantities appearing in the VP are known to first order. The only significant requirement for application of the routine procedures is that the entities which enter into the definition of
Q be uniquely specified by a given set of equations; the equations may involve difference or differential or integral operators, they may be homogeneous or inhomogeneous, linear or nonlinear, self-adjoint or not, and they may or may not represent time-reversible systems. No numerical calculations are presented, but procedures for the construction of VP's are illustrated for numerous quantities
Q of physical interest, particularly those
Q arising in quantum-mechanical scattering and transition probability calculations. For pedagogical purposes VP's are also derived for several problems in classical and (simple) mathematical physics which the authors hope will prove instructive and perhaps even amusing. The quantum-mechanical quantities
Q whose VP's are examined include various matrix elements and the quantum-mechanical eigenfunctions themselves. Topics examined include some points which have not always been appreciated in the literature, such as the necessity for properly specifying the phase when complex eigenfunctions are involved, and the importance of avoiding, wherever possible, formulations requiring the inversion of singular operators. The basic element of the technique is the recognition that the defining equations of a system can be incorporated into the VP as constraints through the use of (generalized) Lagrange multipliers; these can be constants, scalar, vector, or tensor functions of one or more variables, operators, etc. In the typical problem, these Lagrange multipliers
L serve as a new set of adjoint functions or entities, and the construction of the VP simultaneously provides well-defined equations for the
L. Moreover, these
L often have ready physical significance themselves; for example, they often may be regarded as generalized Green's functions. The construction of the VP also readily yields so-called variational identities for the quantity
Q of interest; these identities give explicit (if formal) expressions for the error in the variational estimate of
Q. In some cases this error can be shown to have a definite sign, so that the VP actually is an extremum principle, that is, that it yields an upper or lower variational bound for
Q; however, our routine procedures for constructing VP's do not routinely yield extremum principles.
Throughout our discussion of the general principles of quantum mechanics we have emphasized the importance of the eigenvalues and eigenfunctions of the operators representing physical quantities. However, we have seen that solving the basic eigenvalue equations determining these is often not straightforward. In the early chapters discussing the energy eigenvalue equation (or time-independent Schro¨dinger equation) for example, we found that this could often not be solved exactly and that, even when a solution was possible, it frequently required considerable mathematical analysis. Because of this, methods have been developed to obtain approximate solutions to eigenvalue equations. One of the most important of such techniques is known as time-independent perturbation theory and will be the first method to be discussed in the present chapter. Another, known as the variational principle, will be discussed later. We shall confine our discussion to the timeindependent Schro¨dinger equation, but generalization to other eigenvalue equations is quite straightforward. We shall mainly use the wave function representation, but we shall restate some of the important results in Dirac notation so that they can be readily transformed to a matrix representation if desired.
Abstract The transition from classical mechanics to quantum mechanics has been formulated in various ways. But all these ways have the common feature that they use as starting point mechanics not in its Newtonian form, but in the form which it was given by Lagrange and Hamilton. The essence of this form consists in the fact that the differential equations are represented as Euler equations of a variational principle for v functions, the generalized coordinates, of one variable, the time. In its purely mathematical aspect the quantization method may, therefore, be regarded as a mode of taking certain notions and certain relations arising from a variational principle for several dependent and one independent variable and of giving them a new meaning.
We investigate variational principles for the approximation of quantum dynamics that apply for approximation manifolds that do not have complex linear tangent spaces. The first one, dating back to McLachlan [Mol. Phys. 8, 39–44 (1964)], minimizes the residuum of the time-dependent Schrödinger equation, while the second one, originating from the lecture notes of Kramer and Saraceno [Geometry of the Time-Dependent Variational Principle in Quantum Mechanics, Lecture Notes in Physics Vol. 140 (Springer, Berlin, 1981)], imposes the stationarity of an action functional. We characterize both principles in terms of metric and symplectic orthogonality conditions, consider their conservation properties, and derive an elementary a posteriori error estimate. As an application, we revisit the time-dependent Hartree approximation and frozen Gaussian wave packets.
Although• quantum mechanics has achieved great success in the explanation of physical phenomena, the mathematics used in quantum mechanics is not rigorous.Unrigorous treatments occur in the case of continuous spectrum.In a Hilbert • space, let A be a self-adjoint operator.When we define the eigenvalue and the eigenelement by the ' ' relation Af=J.f, (1) ' ' h d -. -f(q)=).f(q)2m dq has solutions 2,ri f(q)=ce"Aq for any ;.., But these are not quadratically integrable.E. Hellinger and H. Weyi< 0 have already investigated the problem of continuous spectrum and introduced the " eigendifferential."But they are concerned with a special problem, i. e. bounded quadratic forms and solutions of differential equation.In respect of generality, they do not satisfy.< 2 > E. Fues< 3 > and some other writers<" have used this conception " eigendifferential " in quantum mechanics.But the treatments are either complicated or not rigorous.J. v. Neumann< 5 > has proved that in Hilbert space, for any selfadjoint operator A, there exists a resolution of identity E(;..) such that Af= J:and he has applied this theory to quantum mechanics.Although his theory gave a rigorous mathematical foundation to quantum mechanics, it did not give any interpretation to the representation theory of Dirac's form.Recently I investigated the "theory of vector-valued set functions."This theory removes the difficulties in the treatement of continuous spectrum, and gives a rigorous interpretation to the representation theory.< 5 > The vector-valued set function q(U) is a function of set U, and its functional value is an element (vector) in the Hilbert ,space, (1) E. Hellinger [l], 231-271.H. Weyl [1], 238-251.(2) T. Carlemann used this conception "eigendifferential" in the treatise of singular integral equations.Cf.T. Carlemann [1].(3) E. Fues [1], 295-303.(4) For example, L. de Broglie [2], 140-159.(5) J. v. Neumann [1], 53-121.(6) F. Maeda [2], [5], [6].A summary of the theory of vector-valued set functions is given in the first part Qf the present paper.(1) G. Temple has formulated a principle of quantum theory in which projective operators are given priority over self-adjoint operators.(C(.G. Temple [1)).But. the .whole discussion differs from that of my present paper.
I propose a new and direct connection between classical mechanics and quantum mechanics where I derive the quantum mechanical propagator from a variational principle. This variational principle is Hamilton's modified principle generalized to allow many paths due to the non-local existence of particles in phase space. This principle allows a physical system to evolve non-locally in phase space while still allowing a representation that uses many classical paths. Whereas a point in phase space represents a classical system's state, I represent the state of a non-local system by a mixed trajectory. This formulation naturally leads to the transactional interpretation for resolving the paradoxes of the measurement problem. This principle also suggests a more flexible framework for formulating theories based on invariant actions and provides a single conceptual framework for discussing many areas of science.