Technical Comments

Comment on “Density functional theory is straying from the path toward the exact functional”

See allHide authors and affiliations

Science  05 May 2017:
Vol. 356, Issue 6337, pp. 496
DOI: 10.1126/science.aam9364


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.

View Full Text