Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics
Habershon, Scott. (2012) Trajectory-guided configuration interaction simulations of multidimensional quantum dynamics. The Journal of Chemical Physics, Vol. 136 (No. 5). 054109. ISSN 1089-7690Full text not available from this repository.
Official URL: http://link.aip.org/link/?JCP/136/054109/1
We propose an approach to modelling multidimensional quantum systems which uses direct-dynamics trajectories to guide wavefunction propagation. First, trajectory simulations are used to generate a sample of dynamically relevant configurations on the potential energy surface (PES). Second, the sampled configurations are used to construct an n-mode representation of the PES using a greedy algorithm. Finally, the time-dependent Schrödinger equation is solved using a configuration interaction expansion of the wavefunction, with individual basis functions derived directly from the 1-mode contributions to the n-mode PES. This approach is successfully demonstrated by application to a 20-dimensional benchmark problem describing tunnelling in the presence of coupled degrees of freedom.
|Item Type:||Journal Article|
|Divisions:||Faculty of Science > Chemistry|
|Journal or Publication Title:||The Journal of Chemical Physics|
|Publisher:||American Institute of Physics|
|Access rights to Published version:||Restricted or Subscription Access|
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