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Parallel methods for high-dimensional quantum dynamics. (English) Zbl 1205.81023

Summary: In this communication we propose new schemes for parallelizing the bend matrix-vector product required to compute spectra, cross-sections, etc. using iterative methods. The new schemes are compared to those already in the literature and results demonstrating the advantage of our best scheme are given for CH\(_5^+\). We find that the best scheme parallelizes over a single quadrature index. This enables one to exploit the favorable scaling product basis matrix-vector products.

MSC:

81-08 Computational methods for problems pertaining to quantum theory
81Q10 Selfadjoint operator theory in quantum theory, including spectral analysis
81U05 \(2\)-body potential quantum scattering theory
81Q05 Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics
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