A variational splitting integrator for quantum molecular dynamics

Authors:
Christian Lubich
Affiliations:
Mathematisches Institut, Universität Tübingen, Auf der Morgenstelle 10, D-72076 Tübingen, Germany
Venue:
Applied Numerical Mathematics - Special issue: Workshop on innovative time integrators for PDEs
Year:
2004

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Abstract

A numerical time integration method for the nonlinear partial differential equations of the multiconfiguration time-dependent Hartree (MCTDH) approach to quantum molecular dynamics is proposed and analyzed. The method is based on a splitting of the quantum Hamiltonian, thought not on the level of the MCTDH equations but of the underlying variational principle. The integrator suffers no step size restriction caused by the unbounded separable part of the Hamiltonian, in contrast to direct time discretizations of the MCTDH equations.