Medvedev et al. (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s2 and 1s22s2 systems… Click to show full abstract
Medvedev et al. (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s2 and 1s22s2 systems favored by the Hartree-Fock picture. Comparison to actual energies for the same systems indicates that the “straying” is not chemically relevant and is at best specific to the studied dense systems.
Keywords:
density functional;
density;
functional theory;
path toward;
comment density
Journal Title: Science
Year Published: 2017
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Journal Title: Science
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!