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Physical Review A

Variational method for approximating energy levels

Yu Zhou, Jay D. Mancini, P. F. Meier, Samuel P. Bowen

Published Apr 1, 1995• 15 citations
Publisher

Abstract

We present here a systematic scheme for improving the variational wave functions and corresponding energy levels for quantum systems. By expanding the wave function around a variational parameter value, a family of independent functions can be systematically generated. The eigenstates are then obtained by diagonalizing the Hamiltonian matrix within the basis and optimized with respect to the variational parameter. As a test, the ground state of the quartic anharmonic oscillator has been investigated, and it is found that this scheme converges more rapidly than the conventional Lanczos method and yields better approximations of the energy levels than other variational methods. The effectiveness of this scheme for larger systems remains to be seen.

DOI
10.1103/physreva.51.3337

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We present here a systematic scheme for improving the variational wave functions and corresponding energy levels for quantum systems. By expanding the wave function around a variational parameter value, a family of independent functions can be systematically generated. The eigenstates are then obtained by diagonalizing the Hamiltonian matrix within the basis and optimized with respect to the variational parameter. As a test, the ground state of the quartic anharmonic oscillator has been investigated, and it is found that this scheme converges more rapidly than the conventional Lanczos method and yields better approximations of the energy levels than other variational methods. The effectiveness of this scheme for larger systems remains to be seen.
Three sets of trial wave functions were applied to calculate the ground state and first excited state energies of the x 4 and x 6 anharmonic oscillator potentials. We demonstrate that, even with a rather crude initial guess, results can be improved by proper adjustment of the trial wave functions after careful study of their general features. Meanwhile, we found some interesting and unexpected results when applying the second set of trial wave functions. Once again, we suggest using together with computer algebra software packages, these examples when teaching the variational method in a quantum mechanics course.
Both single-well and multiwell one-dimensional anharmonic oscillators have provided an extremely fruitful testing ground for various modern techniques of microscopic quantum many-body theory and quantum field theory. They have served both as (0+1)-dimensional field-theory models of their important counterparts in a higher number of dimensions, and as algebraically simple yet highly nontrivial problems on which various approximation or truncation schemes could be tested to very high orders. Such techniques have included perturbation theory and its many possible resummation schemes, and the coupled-cluster method. In the present paper the spotlight is focused on variational methods, and we concentrate on their application to the particularly demanding double-well quartic anharmonic oscillator. We examine in detail both single-state and multistate variational calculations based on either orthogonal (uncorrelated) or nonorthogonal (correlated) basis functions. Particular attention is paid to the question of the sensitivity and accuracy of the results with respect to any nonlinear parameters that characterize the basis states. Practical schemes are suggested for their choice and are shown to be capable of very high accuracy. Use of this simple model also allows detailed comparisons to be made with other techniques of a perturbative or perturbative-variational hybrid character.
The variational method can be used to construct an approximate ground state eigenfunction. In some cases the method can be used for finding approximately the energy of first few discrete states of a bound system. The perturbation theory uses a set of unperturbed states and the perturbation Hamiltonian H to construct the eigenfunctions and eigenvalues through highly formalized approximations. In contrast, the variational method is based on a guess for the state – a trial state is used to determine the corresponding energy. Any well behaved trial state introduced will yield an appropriate energy, although some trial states will be better than other, but whatever the guess, we can always make systematic improvements.
In the context of the Hamiltonian variational approach we propose a systematic method for the improvement of any given trial wave function. The approach has many similarities with the Lanczos scheme and it may be used for quantum-mechanical problems as well as field-theory and statistical-mechanics systems. We apply the method to the Mathieu equation and to the Ising one-dimensional model in a finite lattice. The agreement between our results and the exact ones is excellent in the whole range of parameters. We also briefly discuss the application of these ideas to lattice gauge theories and the similarities with other recently proposed methods.
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.
In chapters 13 and 14 we focused on perturbation theories for time-independent and time-dependent perturbations. For time-independent perturbations we obtained first-order and second-order corrections to energy eigenvalues and eigenfunctions. For time-dependent perturbations we obtained the probability for a system to make a transition from an ith initial state to fth final state. We have also discussed how to study the effect of adiabatic and sudden perturbations. In the present chapter we consider the variational method. The variational method can be used to construct an approximate ground state eigenfunction. In some cases the method can be used for finding approximately the energy of first few discrete states of a bound system. The perturbation theory uses a set of unperturbed states and the perturbation Hamiltonian H(1) to construct the eigenfunctions and eigenvalues through highly formalized approximations. In contrast, the variational method is based on a guess for the state-a trial state which is used to determine the corresponding energy. Any well behaved trial state introduced will yield an appropriate energy, although some trial states will be better than other, but whatever the guess, we can always make systematic improvements. We can construct a reasonably accurate eigenfunction often by a physical insight and ingenuity.