Meissner, Holger and Steinborn, E. Otto (1997) Iterative determination of eigenvalues of the time-independent Schrodinger equation by the use of the generalized Bloch equation. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 63 (1). pp. 257-268. ISSN 0020-7608, 1097-461X
Full text not available from this repository.Abstract
Recently, we proposed an iteration method for solving the eigenvalue problem of the time-independent Schrodinger equation [H. Meissner and E. O. Steinborn, Int. J. Quantum Chem. 61, 777 (1997)]. The eigenfunctions are expanded in terms of a 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 H2O molecule, i.e., a Fermion system. (C) 1997 John Wiley & Sons, Inc.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | BODY PERTURBATION-THEORY; COUPLED-CLUSTER METHOD; GROUND-STATE ENERGY; ANHARMONIC-OSCILLATORS; MODEL-SPACE; LARGE-ORDER; SPECTRA; NUCLEI; CI; reference space; effective Hamiltonian; generalized Bloch equation; quartic anharmonic oscillator; H2O molecule |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 27 Apr 2023 09:21 |
| Last Modified: | 27 Apr 2023 09:21 |
| URI: | https://pred.uni-regensburg.de/id/eprint/50819 |
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