On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion

Manthe U (2006)
Chemical Physics 329(1-3): 168-178.

Journal Article | Published | English

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Abstract
The multi-configurational time-dependent Hartree approach facilitates multi-dimensional wave packet calculations studying polyatomic reaction processes. The efficiency of the approach results from the use of an optimally adapted time-dependent basis of single-particle functions employed in the wavefunction representation. As a consequence, the equations of motion are non-linear. An efficient integration scheme for these equations has been developed by Beck and Meyer [Z. Phys. D 42 (1997) 113]. The scheme is optimally suited for studies of systems where the Hamiltonian can be represented as a sum of products of single-particle operators. Employing the same basic ideas, the present work now introduces and discusses revised integration schemes which are more efficient for systems, where the Hamiltonian includes a general potential energy function. The H + CH4 H-2 + CH3 reaction is employed as an example to test the efficiency of the different schemes. (c) 2006 Elsevier B.V. All rights reserved.
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Manthe U. On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion. Chemical Physics. 2006;329(1-3):168-178.
Manthe, U. (2006). On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion. Chemical Physics, 329(1-3), 168-178.
Manthe, U. (2006). On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion. Chemical Physics 329, 168-178.
Manthe, U., 2006. On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion. Chemical Physics, 329(1-3), p 168-178.
U. Manthe, “On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion”, Chemical Physics, vol. 329, 2006, pp. 168-178.
Manthe, U.: On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion. Chemical Physics. 329, 168-178 (2006).
Manthe, Uwe. “On the integration of the multi-configurational time-dependent Hartree (MCTDH) equations of motion”. Chemical Physics 329.1-3 (2006): 168-178.
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