Johnson's log derivative algorithm rederived

DOI10.1006/JCPH.1993.1062MaRDI QIDQ1208902zbMATH OpenOpenAlexWikidataFDO

Authors David E. Manolopoulos, Atul D. Pradhan, Michael J. Jamieson

Publication date 16 May 1993

Published in Journal of Computational Physics (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1006/jcph.1993.1062

zbMATH Keywords

finite differenceJohnson's log derivative algorithmpotential algorithmradial matrix Schrödinger equationsscattering problemsstability of methodswave function

Mathematics Subject Classification ID

Nonlinear ordinary differential equations and systems (34A34) Particular ordinary differential operators (Dirac, one-dimensional Schrödinger, etc.) (34L40) Numerical methods for initial value problems involving ordinary differential equations (65L05) Finite difference and finite volume methods for ordinary differential equations (65L12) Stability and convergence of numerical methods for ordinary differential equations (65L20) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05)

Review text

Since about 20 years a lot of people use a special stable and efficient numerical method (called Johnson's log derivative algorithm) to integrate radial matrix Schrödinger equations of the form \(\psi(r)= W(r)\psi(r)\), where \(W(r)\) and \(\psi(r)\) are \((N\times N)\)-matrices and \('=d/dr\). The authors give a derivation of this method based solely on finite difference approximations to \(\psi(r)\) and point out, that the above method is stable in regions where the solution \(\psi(r)\) is slowly varying. In practice for higher energy scattering problems it is recommended to combine the algorithm with an approximate potential algorithm at long range (large \(r\)), where the potential is varying more slowly than the wave function.

Recommendations

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Cited in

(8)

• Log-derivative method for two-potential scattering problems
• Coupled channel methods for solving the bound-state Schrödinger equation
• On Johnson's log-derivative algorithm for a single equation
• Log-derivative methods based on linear two-step integration formulae
• Error estimation in molecular vibrational energies calculated by Johnson's log-derivative method
• Minimal relativity and Hulthén potentials
• \textsc{bound} and \textsc{field}: programs for calculating bound states of interacting pairs of atoms and molecules
• \textsc{molscat}: a program for non-reactive quantum scattering calculations on atomic and molecular collisions

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