Literature DB >> 28473557

Comment on "Density functional theory is straying from the path toward the exact functional".

Kasper P Kepp1.   

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.
Copyright © 2017, American Association for the Advancement of Science.

Year:  2017        PMID: 28473557     DOI: 10.1126/science.aam9364

Source DB:  PubMed          Journal:  Science        ISSN: 0036-8075            Impact factor:   47.728


  3 in total

1.  Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities.

Authors:  Konstantinos D Vogiatzis; Mikhail V Polynski; Justin K Kirkland; Jacob Townsend; Ali Hashemi; Chong Liu; Evgeny A Pidko
Journal:  Chem Rev       Date:  2018-10-30       Impact factor: 60.622

2.  Doubly hybrid density functionals that correctly describe both density and energy for atoms.

Authors:  Neil Qiang Su; Zhenyu Zhu; Xin Xu
Journal:  Proc Natl Acad Sci U S A       Date:  2018-02-14       Impact factor: 11.205

3.  Globally stabilized bent carbon-carbon triple bond by hydrogen-free inorganic-metallic scaffolding Al4F6.

Authors:  Ying-Ying Xue; Ying Zhang; Zhong-Hua Cui; Yi-Hong Ding
Journal:  RSC Adv       Date:  2020-07-03       Impact factor: 4.036

  3 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.