activity
20152026
most citedBlock2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

116 citations · 613 across the 17 of their papers we have counts for

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Showing 2019Show all

2 papers · 1 filter

physics.comp-ph2019★ 105 cited

Global optimization of parameters in the reactive force field ReaxFF for SiOH

H. R. Larsson, A. C. T. van Duin, B. Hartke

We have used unbiased global optimization to fit a reactive force field to a given set of reference data. Specifically, we have employed genetic algorithms (GA) to fit ReaxFF to Si…

physics.chem-ph2019★ 76 cited

Computing vibrational eigenstates with tree tensor network states (TTNS)

Henrik R. Larsson

We present how to compute vibrational eigenstates with tree tensor network states (TTNSs), the underlying ansatz behind the multilayer multiconfiguration time-dependent Hartree (ML…