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New Numerov‐type methods for computing eigenvalues, resonances, and phase shifts of the radial Schrödinger equation
Author(s) -
Simos T. E.
Publication year - 1997
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(1997)62:5<467::aid-qua3>3.0.co;2-u
Subject(s) - eigenvalues and eigenvectors , phase lag , schrödinger equation , type (biology) , phase (matter) , embedding , resonance (particle physics) , mathematics , mathematical analysis , physics , quantum mechanics , mathematical physics , computer science , ecology , artificial intelligence , biology
A new family of P‐stable two‐step Numerov‐type methods with minimal phase lag are developed for the numerical integration of the eigenvalue‐resonance and phase shift problem of the one‐dimensional Schrödinger equation. A new embedding technique to control the phase‐lag error is introduced. Application to various potentials indicates that these new methods are generally more accurate than other previously developed finite‐difference methods. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 62: 467–475, 1997