Status and Challenges of Density Functional Theory

Verma, Pragya; Truhlar, Donald G.

doi:10.1016/j.trechm.2020.02.005

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Status and Challenges of Density Functional Theory

Verma, Pragya·Truhlar, Donald G.

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Abstract

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.

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY band gap electron correlation electronic excitation energies noncovalent interactions strong correlation thermochemistry

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Verma, Pragya, Truhlar, Donald G.. 2020-03-13. Status and Challenges of Density Functional Theory. https://doi.org/10.1016/j.trechm.2020.02.005

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