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Iterative determination of eigenvalues of the time-independent Schrödinger equation by the use of the generalized Bloch equation

✍ Scribed by Holger Meißner; E. Otto Steinborn

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
196 KB
Volume
63
Category
Article
ISSN
0020-7608

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✦ Synopsis

Recently, we proposed an iteration method for solving the eigenvalue w problem of the time-independent Schrodinger equation H. Meißner and E. O. Steinborn, Ž .x Int. J. Quantum Chem. 61, 777 1997 . The eigenfunctions are expanded in terms of a

Ž . basis set. The wave-function expansion coefficients WECs are matrix elements of the wave operator. They are determined iteratively by utilizing a reference space, the concept of an effective Hamiltonian, and the generalized Bloch equation. In this article, the WEC iteration method is applied to the calculation of the ground state and of some excited states of a quartic anharmonic oscillator, i.e., a Boson system, using a large reference space, as well as of the H O molecule, i.e., a Fermion system.

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