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

  title={Perspective: Fifty years of density-functional theory in chemical physics.},
  author={Axel D. Becke},
  journal={The Journal of chemical physics},
  volume={140 18},
  • A. Becke
  • Published 1 April 2014
  • Physics
  • The Journal of chemical physics
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… 

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