Multiconfiguration time-dependent Hartree propagation

M.H. Beck, et al.. The multiconfiguration time-dependent Hartree (MCTDH) method A highly efficient algorithm for propagating wavepackets, Phys. Rep.-Rev. Seet. Phys. Lett. 324 (1) (2000)... 

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]. 

Beck, M.H., Jackie, A., Worth, G.A. and Meyer, H.D. (2000) The multiconfigurational time-dependent Hartree (MCTDH) method a highly efficient algorithm for propagating wavepackets, P/ryi. Rep. 324,1-105 and references therein. 

Meyer, H.D. and Worth, G.A., Quantum molecular dynamics propagating wave-packets and density operators using the multiconfiguration time-dependent Hartree method, Theor. Chem. Acc., 109, 251-267, 2003. 

Beck MH, Jackie A, Worth GA, Meyer HD (2000) The multiconfiguration time-dependent Hartree method a highly efScient algorithm for propagating wavepackets. Phys Rep 324 1... 

Meyer H-D, Worth GA (2003) Quantum molecular dyntimics propagating wavepackets and density operators using the multiconfiguration time-dependent Hartree (MCTDH) method. Theor Chem Acc 109 251-267... 

In our computational work, on which the following numerical analysis is based, the multiconfiguration time-dependent Hartree (MCTDH) method is used [18-20]. This method is, the only one at present, which can propagate the multidimensional wave packet and treat the multi-mode quantum dynamics of polyatomic systems with controllable accuracy up to 20-30 modes. 

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