Perspective: Fifty years of density-functional theory in chemical physics
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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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The record
- Venue
- The Journal of Chemical Physics
- Topic
- Advanced Chemical Physics Studies
- Field
- Physics and Astronomy
- Canadian institutions
- Dalhousie University
- Funders
- Natural Sciences and Engineering Research Council of CanadaKillam TrustsDalhousie University
- Keywords
- Density functional theoryPopularityPerspective (graphical)Function (biology)Theoretical physicsSimple (philosophy)Statistical physicsOrbital-free density functional theoryEpistemologyTime-dependent density functional theoryComputer scienceComputational chemistryPhysicsQuantum mechanicsChemistryArtificial intelligencePhilosophyPsychology
- Has abstract in OpenAlex
- yes