Status and Challenges of Density Functional Theory

Pragya Verma; Donald G. Truhlar

doi:10.1016/j.trechm.2020.02.005

Status and Challenges of Density Functional Theory

Pragya Verma, Donald G. Truhlar

Chemistry (Twin Cities)

Research output: Contribution to journal › Review article › peer-review

217 Scopus citations

Abstract

We discuss some of the challenges facing density functional theory (DFT) 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.

Original language	English (US)
Pages (from-to)	302-318
Number of pages	17
Journal	Trends in Chemistry
Volume	2
Issue number	4
DOIs	https://doi.org/10.1016/j.trechm.2020.02.005
State	Published - Apr 2020

Bibliographical note

Funding Information:
We are very grateful for the invaluable contributions of our collaborators (see references). This research was supported as part of the Nanoporous Materials Genome Center by the US Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under award DE-FG02-17ER1636 as part of the Computational Chemical Sciences Program.

Publisher Copyright:
© 2020

Keywords

band gap
electron correlation
electronic excitation energies
noncovalent interactions
strong correlation
thermochemistry

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Status and Challenges of Density Functional Theory

Abstract

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