Comparison of dispersion-corrected exchange-correlation functionals using atomic orbitals
نویسندگان
چکیده
منابع مشابه
Assessment of exchange correlation functionals
We have examined the predictions of many of the generalised gradient approximation, and hybrid functionals, which are presently in the literature. Specifically we have looked at energetics and structures for two molecular sets, one with 93 systems and one with 147 systems. We find that recently developed functionals with more adjustable parameters give improved predictions when compared with le...
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The standard local density approximation and generalized gradient approximations fail to properly describe the dissociation of an electron pair bond, yielding large errors ~on the order of 50 kcal/mol! at long bond distances. To remedy this failure, a self-consistent Kohn–Sham ~KS! method is proposed with the exchange-correlation ~xc! energy and potential depending on both occupied and virtual ...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2019
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.100.235439