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New numerical approaches to the solution of the N ‐well Schrödinger equation
Author(s) -
Wierzbicki Andrzej,
Bowman Joel M.
Publication year - 1989
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/qua.560350206
Subject(s) - formalism (music) , floquet theory , schrödinger equation , periodic boundary conditions , boundary value problem , numerical analysis , mathematics , physics , classical mechanics , mathematical analysis , mathematical physics , quantum mechanics , art , musical , nonlinear system , visual arts
Two new numerical methods for solving the Schrödinger equation for an N ‐well periodic potential are presented. One is a diagonalization method based on Floquet–Bloch formalism, and the other is a renormalized Numerov–Cooley method with periodic boundary conditions. The numerical superiority of these methods over the standard diagonalization technique is demonstrated. The methods are illustrated by applications to internal rotation.