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.