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European Journal of Physics

The variational method in quantum mechanics: an elementary introduction

Riccardo Borghi

Published Apr 13, 2018• 13 citations
Publisher

Abstract

Variational methods in quantum mechanics are customarily presented as invaluable techniques to find approximate estimates of ground state energies. In the present paper a short catalogue of different celebrated potential distributions (both 1D and 3D), for which an exact and complete (energy and wavefunction) ground state determination can be achieved in an elementary way, is illustrated. No previous knowledge of calculus of variations is required. Rather, in all presented cases the exact energy functional minimization is achieved by using only a couple of simple mathematical tricks: 'completion of square' and integration by parts. This makes our approach particularly suitable for undergraduates. Moreover, the key role played by particle localization is emphasized through the entire analysis. This gentle introduction to the variational method could also be potentially attractive for more expert students as a possible elementary route toward a rather advanced topic on quantum mechanics: the factorization method. Such an unexpected connection is outlined in the final part of the paper.

DOI
10.1088/1361-6404/aaafd9

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Variational methods in quantum mechanics are customarily presented as invaluable techniques to find approximate estimates of ground state energies. In the present paper a short catalogue of different celebrated potential distributions (both 1D and 3D), for which an exact and complete (energy and wavefunction) ground state determination can be achieved in an elementary way, is illustrated. No previous knowledge of calculus of variations is required. Rather, in all presented cases the exact energy functional minimization is achieved by using only a couple of simple mathematical tricks: 'completion of square' and integration by parts. This makes our approach particularly suitable for undergraduates. Moreover, the key role played by particle localization is emphasized through the entire analysis. This gentle introduction to the variational method could also be potentially attractive for more expert students as a possible elementary route toward a rather advanced topic on quantum mechanics: the factorization method. Such an unexpected connection is outlined in the final part of the paper.
If the potential is not closely related to a potential that we already know how to solve exactly, the energies and states can still be approximated via the Variational Method. This method is simpler to use than to understand. A simple five-step procedure is given and then illustrated via an example. The principle, in a nutshell, is that if you guess at the ground state and are wrong, the energy you calculate will be higher than the ground state energy, so if you keep guessing and keep getting smaller energies, then you must be getting closer to the ground state wave function. This minimization procedure is called the Variational Method, and it was known prior to quantum mechanics.
Variational calculations play an important role in quantum mechanics, particularly in determining the ground-state energy of physical systems. Didactic examples in which one can see how the exact energy and wave function are approached by using a family of trial functions are not very numerous. An example was given in a recent book [M. Moshinsky, The Harmonic Oscillator in Modern Physics: From Atoms to Quarks (Gordon and Breach, New York, 1969)] which discusses the ground state of the hydrogen atom using as trial wave function a linear combination of harmonic-oscillator states. In the present paper we carry out a similar analysis for the ground state of a particle of mass m in a three-dimensional square-well potential. We discuss not only the approach to the exact energy when we vary the frequency and the number of oscillator states but also analyze the overlap of the exact and variational wave functions and compare the exact and approximate form factors.
Quantum mechanics and the theory of operators on Hilbert space have been deeply linked since their beginnings in the early twentieth century. States of a quantum system correspond to certain elements of the configuration space and observables correspond to certain operators on the space. This book is a brief, but self-contained, introduction to the mathematical methods of quantum mechanics, with a view towards applications to Schrodinger operators. Part 1 of the book is a concise introduction to the spectral theory of unbounded operators. Only those topics that will be needed for later applications are covered. The spectral theorem is a central topic in this approach and is introduced at an early stage. Part 2 starts with the free Schrodinger equation and computes the free resolvent and time evolution. Position, momentum, and angular momentum are discussed via algebraic methods. Various mathematical methods are developed, which are then used to compute the spectrum of the hydrogen atom. Further topics include the nondegeneracy of the ground state, spectra of atoms, and scattering theory. This book serves as a self-contained introduction to spectral theory of unbounded operators in Hilbert space with full proofs and minimal prerequisites: Only a solid knowledge of advanced calculus and a one-semester introduction to complex analysis are required. In particular, no functional analysis and no Lebesgue integration theory are assumed. It develops the mathematical tools necessary to prove some key results in nonrelativistic quantum mechanics. Mathematical Methods in Quantum Mechanics is intended for beginning graduate students in both mathematics and physics and provides a solid foundation for reading more advanced books and current research literature. This new edition has additions and improvements throughout the book to make the presentation more student friendly.
Abstract An elementary treatment of the quantum harmonic oscillator is proposed. No previous knowledge of linear differential equation theory or Fourier analysis are required, but rather only a few basics of elementary calculus. The pivotal role in our analysis is played by the sole particle localization constraint, which implies square integrability of stationary-state wavefunctions. The oscillator ground-state characterization is then achieved in a way that could be grasped, in principle, even by first-year undergraduates. A very elementary approach to build up and to characterize all higher-level energy eigenstates completes our analysis.
As in classical mechanics the number of exactly soluble quantum mechanical problems is very limited and in most cases of practical interest numerical techniques and approximation methods are unavoidable. The availability of fast computers has turned quantum computation into a major industry. This chapter looks at the several approximation techniques. In seeking to solve the Schrodinger equation with the perturbed Hamiltonian, it is convenient to work with series expansions by introducing a dimensionless parameter λ. In many cases the system of interest differs from an exactly soluble system by only a small disturbance, enabling an approximation to be made by expanding in powers of a smallness parameter. The Variational Method provides a very simple method of approximating energy eigenvalues. It is most useful for computing ground state energies and its success depends on our being able to make a reasonable guess for the form of the ground state wave function.
Abstract Finding wavefunctions for even the simplest of interacting particle systems consisting of two particles is extremely difficult. It is therefore highly desirable that an accurate and easily implementable method be available to instructors and students of quantum-mechanics for obtaining wavefunctions for these particles. The usual approach taken to do this is to use parametrized functional form for the wavefunction in conjunction with the variational method to find approximate wavefunction and energy for the ground-state of such systems. In this paper, we employ random numbers to obtain ground-state wavefunctions and energies of two interacting particles in different one-dimensional potentials. The idea behind using random numbers is to search freely for functions that lead to lower and lower energy, converging eventually to its lowest value. The method presented is easily applicable numerically using a simple algorithm, and the wavefunctions obtained are highly accurate. Thus, the method presented makes study of two interacting particles accessible to instructors and students alike in a transparent manner.