SIMULTANEOUS-OPTIMIZATION OF LINEAR AND NONLINEAR PARAMETERS OF A TRIAL WAVE-FUNCTION - THE EFFICACY OF THE METHOD OF SIMULATED ANNEALING

The method of simulated annealing in conjunction with the penalized functional method of constrained minimization is invoked for the simultaneous variational determination of both linear and non-linear parameters of a trial wavefunction for the ground and excited states. The method is applied to the ground and the singlet 1S2S states of a few members of the He-isoelectronic sequence. It is numerically demonstrated that the computational labour involved in the extraction of one eigenvalue of the CI matrix goes as N1.675 in the simulated annealing method, where N is the dimension of the CI space.