Computational Approach To Large Quam Dynamical Problems

Abstract

The organizational structure is described for a new program that permits computa tions on a variety of quantum mechanical problems in chemical dynamics and spec troscopy. Particular attention was devoted to developing and using algorithms that exploit the capabilities of current vector supercomputers. A key component in this procedure is the recursive transformation of the large sparse Hamiltonian matrix into a much smaller tridiagonal matrix. An ap plication to time-dependent laser-mole cule energy transfer is presented. Rate of energy deposition in the multimode mole cule for systematic variations in the mo lecular intermode coupling parameters is emphasized.