Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
نویسندگان
چکیده
منابع مشابه
How reliable are DFT transition structures? Comparison of GGA, hybrid-meta-GGA and meta-GGA functionals.
There have been many comparisons of computational methods applied to ground states, but studies of organic reactions usually require calculations on transition states, and these provide a different test of the methods. We present calculations of the geometries of nineteen covalent-bond forming transition states using HF and twelve different functionals, including GGA, hybrid-GGA and hybrid meta...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2017
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.96.035143