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Published in 2022 at "Journal of chemical theory and computation"
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…
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Keywords:
extended density;
molecular dynamics;
tight binding;
nonadiabatic molecular ... See more keywords