750 Progress of Theoretical Physics Supplement No.

138, 2000

Recurrence Relations in the Rayleigh-Ritz Method

Calvin Stubbins
Department of Physics & Astronomy, Franklin & Marshall College
Lancaster PA, USA

(Received October 11, 1999)

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We report a novel approach for finding upper-bounds for energy levels in quantum sys-
tems. This method uses the Rayleigh-Ritz method in conjunction with an expansion series
solution of the Schrödinger equation. In the traditional Rayleigh-Ritz method, a N × N
matrix is diagonalized to find the N coefficients of a N -term series expansion solution. In
a new approach, we directly substitute a series expansion into the Schrödinger equation,
and find a recurrence relationship for the coefficients. Hence, the linear coefficients in the
series expansion are not all independent. We use this dependency of the coefficients to show
that it is possible to find all N coefficients by diagonilizing a matrix that finds only the
independent coefficiencts. The dependent coefficients are then automatically found by the
recursion relations. This approach significantly reduces the size of the matrix diagonaliza-
tion. The resultant matrix equation is only R × R, where R is the number of independent
series coefficients. By reducing the size of the matrix equation, this approach saves compu-
tational time and machine memory. We have applied this method to the one-dimensional
quartic anharmonic oscillator and also the anomalous Zeeman effect in Hydrogen. The re-
sults are comparable to the results of the N × N diagonalization energies of the traditional
Rayleigh-Ritz approach.

§1. Introduction

The Rayleigh-Ritz variational method is based on forming trial wavefunctions

from a linear combination of N independent functions ϕm as,
N


Ψ= am ϕm . (1.1)
m=1
The linear coefficients, am are found by minimizing the Rayleigh quotient,


Ψ | H |Ψ  am an Hmn
Λ= = mn , (1.2)

Ψ |Ψ  mn am an Fmn
where Hmn =
ϕm | H |ϕn  and Fmn =
ϕm |ϕn  .
The condition for minimizing Λ with respect to the linear coefficients is
∂Λ
=0, (1.3)
∂ai
for all N values of i . This leads to the following equation for each ai .

∂am
∂am
an Hmn = Λ an Fmn . (1.4)
mn ∂ai mn ∂ai
If we assume all of the a are independent then,
∂am
= δmi . (1.5)
∂ai
 Recurrence Relations in the Rayleigh-Ritz Method 751

The N equations from the ai give the following set of equations

an Hmn = Λ an Fmn . (1.6)
n n
If we truncate our series and keep only N terms in the expansion in equa-
tion (1.1), the following matrix equation is obtained
Hφ = ΛF φ, (1.7)
where H is the Hamiltonian matrix and F is the overlap matrix. These matrices
have dimensions N ×N and the corresponding eigenvectors and eigenvalues are given

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by φ and Λ.

§2. Recurrence method

As can be seen in Eq. (1.5), the Rayleigh-Ritz approach assumes that the linear
coefficients are independent. However, it is easy to show that this is not the case.
If we substitute Eq. (1.1) into the Schrödinger equation HΨ = EΨ, a recurrence
relation for the coefficients is formed. In particular we get
∞

∞


an Hmn = E an Fmn . (2.1)
n=1 n=1
Here E is the exact energy, which is an unknown. For each value of m we obtain
one equation which may be used to solve for one of the a in terms of the other
coefficients and the energy. In general, the number of unknowns will be greater than
the number of equations. For a basis with N terms, we will let R represent the
number of independent linear coefficients. In the traditional variational method R
is taken to be N. In the new approach, in general, R is less than N and hence any
of the N coefficents can be written as a linear combination of the R independent
coefficients. We write the recurrence relationship as


am = gmj aj , (2.2)
j

where the sum has R terms. The coefficients gmj may be found directly from
Eq. (2.1). So in the new approach, Eq. (1.5) is replaced by
∂am
= gmi . (2.3)
∂ai
Minimization of the Rayleigh quotient leads to the following matrix equation
Aφ = ΛBφ. (2.4)
For a basis set with N terms, these matrices have dimensions R×R. The eigenvectors
contain the values of the independent a. The eigenvalues will be approximations to
the exact energies. The elements of the matrices A and B are
N

N


Aij = gmi gnj Hmn and Bij = gmi gnj Fmn . (2.5)
mn=1 mn=1
752 C. Stubbins

§3. Results

We apply this method to two models, the quartic anharmonic oscillator and the
Zeeman effect in Hydrogen. For the anharmonic oscillator, R = 2 for all values of N .
Therefore, the N × N matrix diagonalization of the traditional variational method
is replaced by a 2 × 2 matrix diagonalization in this new approach. For an N -basis,
the R × R numerical results are essentially the same as the traditional N × N results.
For the Zeeman problem N, depends on the size of the basis. As the basis
gets bigger, the number of independent coefficients, also gets bigger. However, R

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is considerably smaller than N. For example, a 110 × 110 matrix diagonalization in
the traditional variational method is replaced by a 29 × 29 diagonalization in the
new approach. Similarly, a 15, 252 × 15, 252 matrix diagonalization in the traditional
variational method is replaced by a 368 × 368 diagonalization in the new approach.
This work was supported by National Science Foundation Grant No. PHY-
9601296.