ITERATIVE DETERMINATION OF EIGENVALUES OF THE TIME-INDEPENDENT SCHRODINGER EQUATION BY THE USE OF THE GENERALIZED BLOCH EQUATION

摘要

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. [References: 71]