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20192023
most citedBlock2: a comprehensive open source framework to develop and apply state-of-the-art DMRG algorithms in electronic structure and beyond

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physics.comp-ph2019

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…