Efficient molecular quantum dynamics in coordinate and phase space using pruned bases.

Larsson, H. R., Hartke, Bernd and Tannor, D. J. (2016) Efficient molecular quantum dynamics in coordinate and phase space using pruned bases. The Journal of Chemical Physics, 145 (20). DOI 10.1063/1.4967432.

Full text not available from this repository.

Supplementary data:

Abstract

We present an efficient implementation of dynamically pruned quantum dynamics, both in coordinate space and in phase space. We combine the ideas behind the biorthogonal von Neumann basis (PvB) with the orthogonalized momentum-symmetrized Gaussians (Weylets) to create a newbasis, projected Weylets, that takes the best from both methods. We benchmark pruned time-dependent dynamics using phase-space-localized PvB, projectedWeylets, and coordinate-space-localized DVR bases, with real-world examples in up to six dimensions. For the examples studied, coordinate-space localization is the most important factor for efficient pruning and the pruned dynamics is much faster than the unpruned, exact dynamics. Phase-space localization is useful for more demanding dynamics where many basis functions are required. There, projected Weylets offer a more compact representation than pruned DVR bases. Published by AIP Publishing.

Document Type: Article
Additional Information: Times Cited: 0 Larsson, H. R. Hartke, B. Tannor, D. J.
Research affiliation: OceanRep > The Future Ocean - Cluster of Excellence
Kiel University
Refereed: Yes
Open Access Journal?: No
Publisher: American Institute of Physics
Projects: Future Ocean
Date Deposited: 27 Feb 2017 08:55
Last Modified: 27 May 2019 14:36
URI: https://oceanrep.geomar.de/id/eprint/36187

Actions (login required)

View Item View Item