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Eighth‐order method for accurate computations for the elastic scattering phase‐shift problem
Author(s) -
Simos T. E.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)68:3<191::aid-qua5>3.0.co;2-q
Subject(s) - phase lag , schrödinger equation , scattering , computation , numerical integration , differential equation , phase (matter) , order (exchange) , algebraic equation , algebraic number , partial differential equation , variable (mathematics) , physics , mathematics , mathematical analysis , quantum mechanics , algorithm , finance , nonlinear system , economics
A new hybrid eighth algebraic order two‐step method with phase lag of order 12 is developed for computing elastic scattering phase shifts of the Schrödinger equation. Based on this new method and on the method developed recently by Simos, we obtain a new variable‐step procedure for the numerical integration of the Schrödinger equation. Numerical results obtained for the integration of the radial Schrödinger equation and for the integration of the coupled differential equations arising from the Schrödinger equation show that this new method is better than other finite‐difference methods. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 68: 191–200, 1998