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    Recurrence Relations in The Rayleigh-Ritz Method

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    Karan
    This document presents a novel approach for finding upper bounds for energy levels in quantum systems using the Rayleigh-Ritz variational method. The traditional Rayleigh-Ritz method involves diagonalizing an N×N matrix to find N coefficients for a series expansion solution to the Schrödinger equation. The new approach directly substitutes a series expansion into the Schrödinger equation to derive a recurrence relationship showing the coefficients are not all independent. This allows diagonalizing a smaller R×R matrix to find the independent coefficients, with the dependent coefficients determined by the recurrence relations, significantly reducing computational requirements compared to the traditional N×N approach. The method is demonstrated on the quartic anharmonic oscillator and Zeeman effect in

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    Recurrence Relations in The Rayleigh-Ritz Method

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    Karan
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    This document presents a novel approach for finding upper bounds for energy levels in quantum systems using the Rayleigh-Ritz variational method. The traditional Rayleigh-Ritz method involves diagonalizing an N×N matrix to find N coefficients for a series expansion solution to the Schrödinger equation. The new approach directly substitutes a series expansion into the Schrödinger equation to derive a recurrence relationship showing the coefficients are not all independent. This allows diagonalizing a smaller R×R matrix to find the independent coefficients, with the dependent coefficients determined by the recurrence relations, significantly reducing computational requirements compared to the traditional N×N approach. The method is demonstrated on the quartic anharmonic oscillator and Zeeman effect in

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    This document presents a novel approach for finding upper bounds for energy levels in quantum systems using the Rayleigh-Ritz variational method. The traditional Rayleigh-Ritz method involves diagonalizing an N×N matrix to find N coefficients for a series expansion solution to the Schrödinger equation. The new approach directly substitutes a series expansion into the Schrödinger equation to derive a recurrence relationship showing the coefficients are not all independent. This allows diagonalizing a smaller R×R matrix to find the independent coefficients, with the dependent coefficients determined by the recurrence relations, significantly reducing computational requirements compared to the traditional N×N approach. The method is demonstrated on the quartic anharmonic oscillator and Zeeman effect in

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    18 views3 pages

    Recurrence Relations in The Rayleigh-Ritz Method

    Uploaded by

    Karan
    This document presents a novel approach for finding upper bounds for energy levels in quantum systems using the Rayleigh-Ritz variational method. The traditional Rayleigh-Ritz method involves diagonalizing an N×N matrix to find N coefficients for a series expansion solution to the Schrödinger equation. The new approach directly substitutes a series expansion into the Schrödinger equation to derive a recurrence relationship showing the coefficients are not all independent. This allows diagonalizing a smaller R×R matrix to find the independent coefficients, with the dependent coefficients determined by the recurrence relations, significantly reducing computational requirements compared to the traditional N×N approach. The method is demonstrated on the quartic anharmonic oscillator and Zeeman effect in

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    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)

    Downloaded from https://academic.oup.com/ptps/article-abstract/doi/10.1143/PTPS.138.750/1883344 by guest on 16 April 2019


    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

    Downloaded from https://academic.oup.com/ptps/article-abstract/doi/10.1143/PTPS.138.750/1883344 by guest on 16 April 2019


    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

    Downloaded from https://academic.oup.com/ptps/article-abstract/doi/10.1143/PTPS.138.750/1883344 by guest on 16 April 2019


    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.

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