This Perspective outlines the history, basic concepts, and present status of KS-DFT in chemical physics, and offers suggestions for its future development. I am hopeful the Kohn-Sham philosophical, theoretical, and computational framework can be preserved. If we are not mindful, however, these pressures may submerge the theory in the wave-function sea. Today KS-DFT finds itself under increasing pressure to deliver higher and higher accuracy and to adapt to ever more challenging problems. 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.
Its popularity stems from its beautifully simple conceptual framework and computational elegance. 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.
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