Eighth order methods for accurate computations for the Schrödinger equation

Abstract A family of new hybrid eighth algebraic order three-step methods with phase-lag of order 10(2) 18 is developed forcomputing elastic scattering phase shifts of the one-dimensional Schrodinger equation and for the numerical solution of coupled equations arising from the Schrodinger equation. Based on these new methods we obtain a new embedded variablestep procedure for the numerical integration of the Schrodinger equation. Numerical results obtained for the integration of the phase shift problem for the well-known case of the Lennard-Jones potential and for the integration of coupled Schrodinger equations show that these new methods are better than other finite difference methods.

[1]  N. Nassif,et al.  On the numerical solution of schroedinger's radial equation☆ , 1974 .

[2]  L. Brusa,et al.  A one‐step method for direct integration of structural dynamic equations , 1980 .

[3]  H. A. Watts,et al.  Solving Nonstiff Ordinary Differential Equations—The State of the Art , 1976 .

[4]  M H Chawla,et al.  A Noumerov-type method with minimal phase-lag for the integration of second order periodic initial-value , 1986 .

[5]  A. D. Raptis,et al.  A high order method for the numerical integration of the one-dimensional Schrödinger equation , 1984 .

[6]  A. C. Allison,et al.  The numerical solution of coupled differential equations arising from the Schrödinger equation , 1970 .

[7]  Theodore E. Simos,et al.  A Numerov-type Method for Computing Eigenvalues and Resonances of the Radial Schrödinger Equation , 1996, Comput. Chem..

[8]  Richard B. Bernstein,et al.  Quantum Mechanical (Phase Shift) Analysis of Differential Elastic Scattering of Molecular Beams , 1960 .

[9]  John M. Blatt,et al.  Practical points concerning the solution of the Schrödinger equation , 1967 .

[10]  R. Thomas,et al.  Phase properties of high order, almostP-stable formulae , 1984 .

[11]  J. W. Cooley,et al.  An improved eigenvalue corrector formula for solving the Schrödinger equation for central fields , 1961 .

[12]  A. D. Raptis,et al.  A variable step method for the numerical integration of the one-dimensional Schrödinger equation , 1985 .

[13]  T. E. Simos Explicit two-step methods with minimal phase-lag for the numerical integration of special second-order initial-value problems and their application to the one-dimensional Schro¨dinger equation , 1992 .

[14]  M. M. Chawla,et al.  An explicit sixth-order method with phase-lag of order eight for y ″= f ( t , y ) , 1987 .

[15]  Tom E. Simos An explicit almost P-stable two-step method with phase-lag of order infinity for the numerical integration of second-order pacific initial-value problems , 1992 .

[16]  John P. Coleman,et al.  Numerical Methods for y″ =f(x, y) via Rational Approximations for the Cosine , 1989 .

[17]  G. Herzberg,et al.  Spectra of diatomic molecules , 1950 .

[18]  Ben P. Sommeijer,et al.  Explicit Runge-Kutta (-Nyström) methods with reduced phase errors for computing oscillating solutions , 1987 .