Jahnke, T. (2004) A LongTimeStep Method for QuantumClassical Molecular Dynamics. SIAM J. Sci. Comp., 25 (6). pp. 21452164.

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Official URL: http://dx.doi.org/10.1137/S1064827502411316
Abstract
The highly oscillatory solution of a singularly perturbed Schrödinger equation with timedependent Hamiltonian is computed numerically. The new timesymmetric integrators presented here can be used efficiently with step sizes significantly larger than those required by traditional schemes. This is achieved by a transformation of the problem and an expansion technique for integrals over the oscillating components. The error behavior in the adiabatic case is thoroughly analyzed, and the performance of the methods is illustrated both in an almostadiabatic setup and in an avoided energy level crossing, where nonadiabatic state transitions occur.
Item Type:  Article 

Subjects:  Mathematical and Computer Sciences > Mathematics 
Divisions:  Department of Mathematics and Computer Science > Institute of Mathematics Department of Mathematics and Computer Science > Institute of Mathematics > BioComputing Group 
ID Code:  61 
Deposited By:  Admin Administrator 
Deposited On:  03 Jan 2009 20:20 
Last Modified:  03 Mar 2017 14:39 
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