Time-Dependent Long-Range-Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model
نویسندگان
چکیده
منابع مشابه
Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.
Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or long-ra...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry A
سال: 2019
ISSN: 1089-5639,1520-5215
DOI: 10.1021/acs.jpca.9b03713