The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
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: Journal of Chemical Theory and Computation
سال: 2019
ISSN: 1549-9618,1549-9626
DOI: 10.1021/acs.jctc.9b00108