Implementation of an iterative algorithm for optimal control of molecular dynamics into MCTDH.
We have extended a previously implemented algorithm for using optimal control theory within the multi-configurational time-dependent Hartree (MCTDH) software. The new implementation allows the use of arbitrary dipole operators for generating the optimal laser field. A variant that does not require saving the time-dependent wave function has been developed, where simultaneous forward and backward propagations are performed. Input parameters are concentrated in a single input file analogous to the input files used elsewhere in MCTDH. We use here two simple examples to demonstrate the use of OCT-MCTDH: the modified Henon-Heiles potential and a two-dimensional model of acetylene. For both systems, a controlled transition between two vibrational states is tested. Results obtained with MCTDH and exact calculations are compared.
Schröder
Markus
M
Department of Chemistry, University of Alberta, Edmonton, Alberta, CanadaT6G 2G2. markus.schroeder@ualberta.ca
Carreón-Macedo
José-Luis
JL
Brown
Alex
A
D000114:Acetylene / Q000737:chemistry; D000465:Algorithms; D003198:Computer Simulation; D007834:Lasers; D008956:Models, Chemical; D011789:Quantum Theory; D012984:Software; D013997:Time Factors; D014732:Vibration
D000114:Acetylene