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

H. R. Larsson, B. Hartke, David Tannor

Research output: Contribution to journalArticlepeer-review

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.
Original languageEnglish
Article number204108
Number of pages13
JournalJOURNAL OF CHEMICAL PHYSICS
Volume145
Issue number20
DOIs
StatePublished - 28 Nov 2016

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