Status and Challenges of Density Functional Theory

Verma, Pragya; Truhlar, Donald G.

doi:10.1016/j.trechm.2020.02.005

Status and Challenges of Density Functional Theory

Journal Article · Fri Mar 13 00:00:00 EDT 2020 · Trends in Chemistry

DOI:https://doi.org/10.1016/j.trechm.2020.02.005· OSTI ID:2311162

Verma, Pragya ^[1]; Truhlar, Donald G. ^[2]

Univ. of Minnesota, Minneapolis, MN (United States); University of Minnesota
Univ. of Minnesota, Minneapolis, MN (United States)

Here, 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.

View Accepted Manuscript (DOE)

Research Organization:: Univ. of Minnesota, Minneapolis, MN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0008688

OSTI ID:: 2311162

Journal Information:: Trends in Chemistry, Journal Name: Trends in Chemistry Journal Issue: 4 Vol. 2; ISSN 2589-5974

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Status and Challenges of Density Functional Theory

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