Journal of Physical Chemistry, Vol.99, No.37, 13731-13735, 1995
Unified Formulation for Control and Inversion of Molecular-Dynamics
In this paper we present a unified approach for the control and inversion of molecular dynamics. The concept of molecular tracking ties the subjects to a common formulation. For molecular control the time-dependent track of an observable operator is imposed a priori and the control field is determined to meet the track. For extraction of the potential and/or dipole function the time-dependent track is observed laboratory data. A common three-step algorithm is presented to treat both seemingly unrelated problems. The essential features of the algorithm are presented in the paper.
Keywords:QUANTUM