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Reviews of Modern Physics

A unified formulation of the construction of variational principles

E. Gerjuoy, A. R. P. Rau, Larry Spruch

Published Jul 1, 1983• 128 citations
Publisher

Abstract

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 $\mathcal{L}$ serve as a new set of adjoint functions or entities, and the construction of the VP simultaneously provides well-defined equations for the $\mathcal{L}$. Moreover, these $\mathcal{L}$ 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.

DOI
10.1103/revmodphys.55.725

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Components of a field function are functions of coordinates and time and satisfy some definite differential equations, which are called field equations. Field equations can be given a very general variational or Lagrangian form, if one accepts, that a field as the dynamic system must be characterized by a definite Lagrangian function. For a mechanical system this function is written down as the sum over all the material points of the system. For a continuous system like a wave field, Lagrangian function is expressed by the space integral from Lagrangian function density: L(t) = ∫ Ld3x. (4.1) However, the variational principle deals not with the Lagrangian function but with an action S obtained from it by means of integration over x0 = ct S = c ∫ L(t)dt. (4.2) Therefore, noncovariant expression (4.1) in Lagrangian formalism is in fact intermediate and it is sufficient to consider the Lagrangian function density L, which depends on the four space-time coordinates x in an implicit way. Hereinafter, we shall simply call L by the Lagrangian. Analogously, the Hamiltonian function density H will be named the Hamiltonian. The Lagrangian depends on components of a field wavefunction ψk and on their first derivatives with respect to the space-time coordinates ∂ψk/∂x ν . In so doing we assign the meaning of generalized field coordinates to ψk, and the meaning of generalized field velocities to ∂ψk/∂x ν . The demand of lacking derivatives with respect to field functions above the first order in the Lagrangian is caused by the following reason. Dynamics of all known quantum fields is described either by equations of the first or the second order. On the one hand, these equations follow from the principle of a least action: δS = 0, (4.3) and under action variation the order of derivatives, entering L, is raised by one. The Lagrangian must be a relativistically covariant quantity, namely, a relativistic scalar L′(x′) = L(x). Thanks to the invariance under the space-time translations, we conclude that the Lagrangian must not manifestly contain any space-time coordinates x. Since dynamical observables (four-dimensional vector of the energy-momentum, the moment of momentum tensor, and so on) are real quantities, then the Lagrangian must be also a real quantity. We shall also impose the locality condition on the Lagrangian, that is, we assume that the Lagrangian depends only on the state of fields in the infinitely small vicinity of the point Particles, Fields, and Quantum x. So: L(x) = L(ψk, ∂ψk ∂xν ) = L (ψk(x), ψk;ν (x)) . General variation of an action, related with varying both field wave functions and of integration domain boundaries, is equal to: δS = δ ∫ L(x)dx = ∫ L(x′)dx′ − ∫ L(x)dx, (4.4) where dx = dx0dr. For L′(x′) we have the expression: L′(x′) = L (ψ′k(x′), ψ′k;ν(x′)) = L(x) + δL(x) = L(x) + δL(x) + dLdxλ δxλ, (4.5) In Eq. (4.5) we denote a form variation of corresponding quantities by the symbol δ. This way δL(x) represents varying the Lagrangian only on the account of the variation of field functions and field function derivatives: δL(x) = ∂L ∂ψk δψk + ∂L ∂ψk;ν δψk;ν , (4.6) and δψk(x) does a variation of a field function form: δψk(x) = ψ ′ k(x) − ψk(x).

Taylor & Francis eBooks•Feb 16, 2011•1 citation
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 QQQ of interest, by routine procedures which do not require the exercise of ingenuity; the resultant VP will yield an estimate of QQQ 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 QQQ 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 QQQ of physical interest, particularly those QQQ 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 QQQ 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\mathcal{L}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\mathcal{L}L. Moreover, these L\mathcal{L}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 QQQ of interest; these identities give explicit (if formal) expressions for the error in the variational estimate of QQQ. 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 QQQ; however, our routine procedures for constructing VP's do not routinely yield extremum principles.
We develop variational principles and variational identities for bound state and continuum wavefunctions in a general context, paying particular attention to the proper choice of defining equations and boundary conditions which will lead to unique and unambiguous wavefunctions even when these functions are complex. Any functional, such as a matrix element, calculated with such a variationally determined wavefunction, will also be accurate to second order in the error of the starting choice. This provides, therefore, an alternative procedure for getting variational estimates of matrix elements to the one that already exists in the literature and we establish the equivalence of the two. Of even more interest is the possibility which now seems open of going beyond the variational principle and generating ’’supervariational’’ estimates of wavefunctions and matrix elements which are good to better than second order. We also give a simple prescription for the construction of variational identities for wavefunctions, that is, identities which lead readily to variational principles and, more significantly, might well serve as a starting point for the development of variational bounds.
We describe a systematic procedure for the construction of variational principles for the variational estimation of an extremely wide class of functionals $F({\ensuremath{\varphi}}^{\ifmmode\dagger\else\textdagger\fi{}},\ensuremath{\varphi})$. The quantities $\ensuremath{\varphi}$ are well defined but not known exactly because the equations defining the set $\ensuremath{\varphi}$ are not solvable exactly. The procedure is illustrated for FFF, the off-diagonal matrix element ${\ensuremath{\varphi}}_{1}^{\ifmmode\dagger\else\textdagger\fi{}}\mathrm{W}{\ensuremath{\varphi}}_{2}$ of an arbitrary Hermitian linear operator WWW, for ${\ensuremath{\varphi}}_{1}$ and ${\ensuremath{\varphi}}_{2}$ nondegenerate normalized bound-state eigenfunctions of the same Hamiltonian with a specified relative phase.
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.
For many years we have advocated a form of quantum mechanics based on the application of sum rule methods (completeness) to the equations of motion and to the commutation relations, i.e., to Heisenberg matrix mechanics. Sporadically we have discussed or alluded to a variational foundation for this method. In this paper we present a series of variational principles applicable to a range of systems from one-dimensional quantum mechanics to quantum fields. The common thread is that the stationary quantity is the trace of the Hamiltonian over Hilbert space (or over a subspace of interest in an approximation) expressed as a functional of matrix elements of the elementary operators of the theory. These parameters are constrained by the kinematical relations of the theory introduced by the method of Lagrange multipliers. For the field theories, variational principles in which matrix elements of the density operators are chosen as fundamental are also developed. A qualitative discussion of applications is presented.
S u m m a r y . A rigorous theory of variational principles in quantum mechanics is formulated. This result is obtained by generalizing the standard theory of the inverse problem of the variational cahmlus, according to new concepts of differentiability on complex Banach spaces. Our theory provides sound mathematical foundations to all known variational principles of quantum mechanics and a powerful tool to find new ones. As a simple application, we derive rigorously two variational principles for the time-dependent SchrSdinger equation: the conventional one, requiring both an initial and a final condition, and a new one, requiring an initial condition only.
Components of a field function are functions of coordinates and time and satisfy some definite differential equations, which are called field equations. Field equations can be given a very general variational or Lagrangian form, if one accepts, that a field as the dynamic system must be characterized by a definite Lagrangian function. For a mechanical system this function is written down as the sum over all the material points of the system. For a continuous system like a wave field, Lagrangian function is expressed by the space integral from Lagrangian function density: L(t) = ∫ Ld3x. (4.1) However, the variational principle deals not with the Lagrangian function but with an action S obtained from it by means of integration over x0 = ct S = c ∫ L(t)dt. (4.2) Therefore, noncovariant expression (4.1) in Lagrangian formalism is in fact intermediate and it is sufficient to consider the Lagrangian function density L, which depends on the four space-time coordinates x in an implicit way. Hereinafter, we shall simply call L by the Lagrangian. Analogously, the Hamiltonian function density H will be named the Hamiltonian. The Lagrangian depends on components of a field wavefunction ψk and on their first derivatives with respect to the space-time coordinates ∂ψk/∂x ν . In so doing we assign the meaning of generalized field coordinates to ψk, and the meaning of generalized field velocities to ∂ψk/∂x ν . The demand of lacking derivatives with respect to field functions above the first order in the Lagrangian is caused by the following reason. Dynamics of all known quantum fields is described either by equations of the first or the second order. On the one hand, these equations follow from the principle of a least action: δS = 0, (4.3) and under action variation the order of derivatives, entering L, is raised by one. The Lagrangian must be a relativistically covariant quantity, namely, a relativistic scalar L′(x′) = L(x). Thanks to the invariance under the space-time translations, we conclude that the Lagrangian must not manifestly contain any space-time coordinates x. Since dynamical observables (four-dimensional vector of the energy-momentum, the moment of momentum tensor, and so on) are real quantities, then the Lagrangian must be also a real quantity. We shall also impose the locality condition on the Lagrangian, that is, we assume that the Lagrangian depends only on the state of fields in the infinitely small vicinity of the point Particles, Fields, and Quantum x. So: L(x) = L(ψk, ∂ψk ∂xν ) = L (ψk(x), ψk;ν (x)) . General variation of an action, related with varying both field wave functions and of integration domain boundaries, is equal to: δS = δ ∫ L(x)dx = ∫ L(x′)dx′ − ∫ L(x)dx, (4.4) where dx = dx0dr. For L′(x′) we have the expression: L′(x′) = L (ψ′k(x′), ψ′k;ν(x′)) = L(x) + δL(x) = L(x) + δL(x) + dLdxλ δxλ, (4.5) In Eq. (4.5) we denote a form variation of corresponding quantities by the symbol δ. This way δL(x) represents varying the Lagrangian only on the account of the variation of field functions and field function derivatives: δL(x) = ∂L ∂ψk δψk + ∂L ∂ψk;ν δψk;ν , (4.6) and δψk(x) does a variation of a field function form: δψk(x) = ψ ′ k(x) − ψk(x).