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.
Bibliographical noteFunding 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.
Copyright 2021 Elsevier B.V., All rights reserved.
- band gap
- electron correlation
- electronic excitation energies
- noncovalent interactions
- strong correlation