In most cases solving a quantum mechanical problem exactly is not always possible. In such a case, an analytic solution to the Schrödinger equation is appropriate. This results to numerical solutions that may not necessarily be the best approach. Interest sometimes may not necessarily be in the detailed eigenfunctions, but rather in the energy levels and the qualitative features of the eigenfunctions. So, the numerical solutions are usually less intuitively reasonable. It is possible to find the values of the energy levels to be slightly sensitive to the deviation of the wave function from its true form. So, the expectation value of the energy for an approximate wave function can be a very good estimate of the corresponding energy eigenvalue. Using an approximate wave function dependent on some set of variational parameters and minimizing its energy by these variational parameters yield such energy estimates. This technique is the so-called variational method due to this minimization procedure.
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.
The time-dependent variational principle in the stationary action principle form is formulated with constraint conditions for parametrized wave functions. The constraint conditions are classified into the first and the second classes as in Dirac's constrained classical mechanics based on the commutability of operators. If the local bases in the parametrized wave functions construct a complete basis set, the classification of constraints with the commutator becomes equivalent to that with the complex generalized Poisson brackets (CGPB). However, in approximate wave functions with limited variational parameters, the equivalence between the CGPB and the commutator of operators is lost. The first-class constraints and the constants of motion classified with the commutator should be reconsidered as the pseudo-second-class constraints in the approximate wave functions.
The sensitivity analysis for the time-dependent variational principle (TDVP) with constraints for parametrized wave functions [K. Ohta, Phys. Rev. A 70, 022503 (2004)] is investigated to assess the geodesic deviation caused by external parameters. The constraints for the sensitivity functions, inherited from the TDVP, are dealt with their consistency conditions. As an example of the sensitivity analysis, the geodesic deviation in the neighborhood of stationary states is investigated for general wave functions.
We present a general framework for finding the time-optimal evolution and the optimal Hamiltonian for a quantum system with a given set of initial and final states. Our formulation is based on the variational principle and is analogous to that for the brachistochrone in classical mechanics. We reduce the problem to a formal equation for the Hamiltonian which depends on certain constraint functions specifying the range of available Hamiltonians. For some simple examples of the constraints, we explicitly find the optimal solutions.
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.