评“密度泛函理论正在偏离通向精确泛函的道路”一文。

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

机构信息

Technical University of Denmark, DTU Chemistry, Building 206, 2800 Kongens Lyngby, DK, Denmark.

出版信息

Science. 2017 May 5;356(6337):496. doi: 10.1126/science.aam9364.

Abstract

Medvedev (Reports, 6 January 2017, p. 49) argue that recent density functionals stray from the path toward exactness. This conclusion rests on very compact 1s and 1s2s 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.

摘要

梅德韦杰夫（Reports，2017 年 1 月 6 日，第 49 页）认为，最近的密度泛函偏离了精确性的方向。这一结论基于哈特利-福克图像所青睐的非常紧凑的 1s 和 1s2s 系统。与相同系统的实际能量的比较表明，这种“偏离”在化学上并不相关，最多只是特定于所研究的密集系统。