title: Efficient molecular quantum dynamics in coordinate and phase space using pruned bases.
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 new basis, projected Weylets, that takes the best from both methods. We benchmark pruned time-dependent dynamics using phase-space-localized PvB, projected Weylets, 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.
authors.affiliation: Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel, 24098 Kiel, Germany.
authors.forename: H R
authors.initials: HR
authors.lastname: Larsson
authors.affiliation: Institut für Physikalische Chemie, Christian-Albrechts-Universität zu Kiel, 24098 Kiel, Germany.
authors.forename: B
authors.initials: B
authors.lastname: Hartke
authors.affiliation: Department of Chemical Physics, Weizmann Institute of Science, 76100 Rehovot, Israel.
authors.forename: D J
authors.initials: DJ
authors.lastname: Tannor