Status and Challenges of Density Functional Theory

被引：265

作者：

Verma, Pragya ^{[1
,2
]}

Truhlar, Donald G. ^{[1
,2
]}

机构：

[1] Univ Minnesota, Dept Chem, Chem Theory Ctr, Nanoporous Mat Genome Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA

[2] Univ Minnesota, Minnesota Supercomp Inst, Minneapolis, MN 55455 USA

来源：

TRENDS IN CHEMISTRY | 2020年 / 2卷 / 04期

关键词：

SEMICONDUCTOR BAND-GAPS; MAIN-GROUP THERMOCHEMISTRY; COUPLED-CLUSTER METHODS; NONCOVALENT INTERACTIONS; GRADIENT APPROXIMATION; EXCITED-STATES; BROAD ACCURACY; OPEN-SHELL; KINETICS; MOLECULES;

D O I：

10.1016/j.trechm.2020.02.005

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We discuss some of the challenges facing density functional theory (OFT) and recent progress in DFT for both ground and excited electronic states. We discuss key aspects of the results we have been able to obtain with the strategy of designing density functionals to have various ingredients and functional forms that are then optimized to accurately predict various types of properties and systems with as much universality as possible. Finally, we make specific recommendations of approximate density functionals that are well suited for particular kinds of applications.

引用

页码：302 / 318

页数：17

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