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Canadian Journal of Physics

Gaussian Wave Functions and the Many-Body Problem

Richard L. Hall

Published Feb 15, 1972• 16 citations
Publisher

Abstract

A system of identical nonrelativistic particles is considered. It is shown that the wave functions for relative motion, which have the correct permutation symmetry, must satisfy two functional equations. In the case of bosons these equations are solved for those bound states where the wave function is also in a single-product form. The only solutions are Gaussian functions. Consequently these are the only functions which can reduce the N-body energy expectation to an integral over a single variable. Furthermore, we show that our reduced two-body Hamiltonian which in general gives energy lower bounds yields the exact energy of the entire system only for the Hooke's law interaction. Neither possibility is allowed by fermions.

DOI
10.1139/p72-048

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•Nov 1, 2015•0 citations
A system of identical nonrelativistic particles is considered. It is shown that the wave functions for relative motion, which have the correct permutation symmetry, must satisfy two functional equations. In the case of bosons these equations are solved for those bound states where the wave function is also in a single-product form. The only solutions are Gaussian functions. Consequently these are the only functions which can reduce the N-body energy expectation to an integral over a single variable. Furthermore, we show that our reduced two-body Hamiltonian which in general gives energy lower bounds yields the exact energy of the entire system only for the Hooke's law interaction. Neither possibility is allowed by fermions.
The permutation symmetry of Newtonian stationary-state functions – such as the total momentum and the Hamiltonian – is crucial for correct state counting in classical statistical mechanics, but plays virtually no role for classical many-body systems. In contrast, it yields novel effects for quantum many-body systems of equal/identical particles. In order to avoid the misunderstandings Jaynes (1992) has rightly stressed, basic notions, such as equal and identical particles, (in)distinguishability and exchangeability (the really relevant notion) are discussed first within classical mechanics. Then, they are applied to the weight (limiting) functions. The permutation symmetry of the wave functions follow largely from that of the weight functions. The different effects for bosons and fermions are mentioned and illustrated. For the generalization towards anyons and the fractional quantum Hall effect, some ideas for further exploration are proposed. Entanglement is treated as a consequence of the conservation laws, in particular, for the angular momentum.
We consider a system of N identical bosons which interact in one dimension via attractive pair potentials and obey nonrelativistic quantum mechanics. This system is studied from two complementary viewpoints. The equivalent two-body method approximates the system as a collection of (N-1) independent two-particle systems with coupling constants enhanced by the factor N/2, and this yields energy lower bounds. The collective-field method approaches the problem from the standpoint of the limit as N\ensuremath{\rightarrow}\ensuremath{\infty} and leads to energy upper bounds. We find that Gaussian trial functions for the N-particle Hamiltonian and Gaussian trial densities in the collective-field theory lead to precisely the same energy upper bounds. The upper bounds provided by field theory allow for systematic improvement via a variational principle. Details are worked out for two exactly soluble problems, namely, the harmonic oscillator and the attractive \ensuremath{\delta} potential.
A method for describing the motion of many-body systems that interact solely through two-body forces is introduced. The general form of the Hamiltonian is found, and applied to the case of particles interacting through Hooke's law forces. The general form of the wave function is exhibited and the means of antisymmetrization discussed. It is shown that the kinetic energy of the center of mass can be separated from the Hamiltonian by transforming to a new set of external (pair c.m.) coordinates. A particular approximation to the system boundary conditions is applied to light nuclei, and some of the implications of the use of current nucleon-nucleon forces discussed.
A self-consistent procedure is presented for the determination of the properties of a many-fermion system, taking into account all two-particle correlations. We consider a system of NNN fermions, interacting through two-body forces and write the wave function in the form, $\ensuremath{\Psi}={\ensuremath{\Psi}}_{0}+\ensuremath{\Sigma}{\mathrm{ij}}^{}{f}^{(2)}(\mathrm{ij})$, where ${\ensuremath{\Psi}}_{0}$ is a determinant of one-particle wave functions and f(2)(ij){f}^{(2)}(\mathrm{ij})f(2)(ij) is an antisymmetrized product of ($N\ensuremath{-}2$) one-particle functions and of one two-particle function. By introducing two-particle functions for each electron pair, all two-particle correlations are taken into account. It is shown that for the best one- and two-particle functions a system of coupled integrodifferential equations can be derived. These equations are derived by varying the expectation value of the Hamiltonian with respect to the one- and two-particle functions, taking into account the normalization and orthogonality as subsidiary conditions. After eliminating the Lagrangian multipliers, we have obtained the following result. We obtained NNN one-particle equations for the NNN one-particle wave functions and one-particle orbital parameters. These equations are characterized by a potential (and exchange operator) in which, besides the Hartree-Fock type potential terms, there are also the potentials arising from the two-particle functions, where the latter occur in diagonal, as well as in nondiagonal form. For the two-particle functions and the orbital parameters associated with them, we have obtained two-particle equations in which the equation for the function ${\ensuremath{\varphi}}_{\mathrm{ij}}$ contains all one-particle functions and all the other two-particle functions. It is shown that the system of coupled one- and two-particle equations can be solved with a self-consistent procedure. The method can be applied to systems with any number of particles.
Recent studies have considered the possibility that the exact ground-state wavefunction from any Hamiltonian with two-particle interactions may be generated from a single finite two-body exponential transformation acting on an arbitrary Slater determinant [Piecuch et al., Phys. Rev. Lett. 90, 113001 (2003)]. Using the Campbell-Baker-Hausdorff relation, we show that it is difficult for the variational minimum of this trial wave function to satisfy the contracted Schr\"odinger equation which is a necessary and sufficient condition for the wave function to satisfy the Schr\"odinger equation. A counterexample is presented through the Lipkin quasispin model with 4--50 fermions. When the number of fermions exceeds four, the wave function from a finite two-body exponential transformation is shown to be inexact. If the trial wave function ansatz is extended to include products of finite two-body exponential transformations acting on an arbitrary Slater-determinant reference, then we show that the ansatz includes the exact ground-state wave function from any Hamiltonian with only two-particle interactions. Connections between the two-body exponential transformation of the wave function and recent research on two-body exponential similarity transformations of the Hamiltonian [S.R. White, J. Chem. Phys. 117, 7472 (2002)] are discussed.