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DENSITY FUNCTIONAL THEORY

In pursuit of universality

Nature Reviews Chemistry volume 5, pages 520–521 (2021)Cite this article

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Finding the best approximation to the exact functional of electron density is the central challenge of density functional theory (DFT). In 2005, Zhao, Schultz and Truhlar paved the way to the development of approximate DFT functionals that can offer universally accurate treatment of different chemical systems and properties.

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Fig. 1: Components of the electronic energy in density functional theory.

References

  1. Hohenberg, P. & Kohn, W. Inhomogeneous electron gas. Phys. Rev. 136, B864 (1964).

    Article  Google Scholar 

  2. Zhao, Y., Schultz, N. E. & Truhlar, D. G. Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions. J. Chem. Phys. 123, 161103 (2005).

    Article  Google Scholar 

  3. Zhao, Y., Schultz, N. E. & Truhlar, D. G. Design of density functionals by combining the method of constraint satisfaction with parametrization for thermochemistry, thermochemical kinetics, and noncovalent interactions. J. Chem. Theory Comput. 2, 364–382 (2006).

    Article  Google Scholar 

  4. Peverati, R. & Truhlar, D. G. Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics. Philos. Trans. R. Soc. A 372, 20120476 (2014).

    Article  Google Scholar 

  5. Mardirossian, N. & Head-Gordon, M. Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals. Mol. Phys. 115, 2315–2372 (2017).

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Institute of Physics, Lodz University of Technology, Lodz, Poland

    Katarzyna Pernal & Michał Hapka

  2. Faculty of Chemistry, University of Warsaw, Warsaw, Poland

    Michał Hapka

Authors
  1. Katarzyna Pernal
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  2. Michał Hapka
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Correspondence to Katarzyna Pernal.

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The authors declare no competing interests.

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Pernal, K., Hapka, M. In pursuit of universality. Nat Rev Chem 5, 520–521 (2021). https://doi.org/10.1038/s41570-021-00297-y

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