Time-dependent multiconfigurational Hartree method applications

To calculate numerically the quantum dynamics of the various cations in time-dependent domain, we shall use the multiconfiguration time-dependent Hartree method (MCTDH) [79-82, 113, 114]. This method for propagating multidimensional wave packets is one of the most powerful techniques currently available. For an overview of the capabilities and applications of the MCTDH method we refer to a recent book [114]. Additional insight into the vibronic dynamics can be achieved by performing time-independent calculations. To this end Lanczos algorithm [115,116] is a very suitable algorithm for our purposes because of the structural sparsity of the Hamiltonian secular matrix and the matrix-vector multiplication routine is very efficient to implement [6]. 

M. Jaszunski, A. Rizzo, and D. L. Yeager,). Chem. Phys., 89, 3063 (1988). Application of the Multiconfiguration Time-Dependent Hartree-Fock Method to CH The Auxiliary Active Space. 

Vendrell O, Meyer H-D (2011) Multilayer multiconfiguration time-dependent Hartree method implementation and applications to a Henon-Heiles Hamiltonian and to pyrazine. J Chem Phys 134 044135... 

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