@article{5a44599ad871410ba6d609fee859bc99,
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 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.",
author = "Larsson, {H. R.} and B. Hartke and David Tannor",
note = "Fonds der Chemischen Industrie; Studienstiftung des deutschen Volkes; Deutscher Akademischer Austauschdienst; Israel Science Foundation [533/12]; Minerva Foundation; Federal German Ministry for Education and Research H.R.L. and D.J.T. thank S. Machnes and E. Assemat for enlightening discussions regarding the PvB method. We thank H. D. Meyer for providing us with the Heidelberg MCTDH package and U. Manthe for help with the NO<INF>2</INF> potential. We thank T. Carrington, B. Poirier, and the anonymous referees for helpful comments on the manuscript. H.R.L. acknowledges support by the Fonds der Chemischen Industrie, Studienstiftung des deutschen Volkes, and the Deutscher Akademischer Austauschdienst. D.J.T. acknowledges support from the Israel Science Foundation (No. 533/12) and from the Minerva Foundation with funding from the Federal German Ministry for Education and Research.",
year = "2016",
month = nov,
day = "28",
doi = "https://doi.org/10.1063/1.4967432",
language = "الإنجليزيّة",
volume = "145",
journal = "JOURNAL OF CHEMICAL PHYSICS",
issn = "0301-0104",
publisher = "Elsevier B.V.",
number = "20",
}