Nonadiabatic Molecular Dynamics with Extended Density Functional Tight-Binding: Application to Nanocrystals and Periodic Solids.
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DOI: 10.1021/acs.jctc.2c00297
Abstract: In this work, we report a new methodology for nonadiabatic molecular dynamics calculations within the extended tight-binding (xTB) framework. We demonstrate the applicability of the developed approach to finite and periodic systems with thousands of… read more here.
Keywords: extended density; molecular dynamics; tight binding; nonadiabatic molecular ... See more keywords