Perspective: Fifty years of density-functional theory in chemical physics

Becke, Axel D.

doi:10.1063/1.4869598

Cited by 1,551

The DOI matches its Crossref record; 8 of the 8 references it cites were found in a registry or an index.

Perspective: Fifty years of density-functional theory in chemical physics

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Becke, Axel D.·2014·The Journal of Chemical Physics

DOI 10.1063/1.4869598

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Abstract

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has become the most popular electronic structure method in computational physics and chemistry. Its popularity stems from its beautifully simple conceptual framework and computational elegance. The rise of KS-DFT in chemical physics began in earnest in the mid 1980s, when crucial developments in its exchange-correlation term gave the theory predictive power competitive with well-developed wave-function methods. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. KS-DFT might be lost. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development.

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Authors: Becke, A. D.
Venue: The Journal of Chemical Physics
Publisher: AIP Publishing
Published: 2014-04-01
Volume: 140
Issue: 18
Pages: 18A301-18A301
ISSN: 0021-9606 (ISSN-L)
1089-7690
DOI: 10.1063/1.4869598
OpenAlex: W2007016642
Cited by: 1,551
References: 8
FWCI: 54.24
Type: journal article
Language: en
Open access: bronze

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Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.

Perspective: Fifty years of density-functional theory in chemical physics

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