方法对比

	时变密度泛函理论	密度泛函理论
领域	量子计算	量子计算
方法族	Machine learning	Machine learning
起源年份	1984	1965
提出者	Erich Runge and Eberhard Gross	Walter Kohn
类型	Excited state method	Electronic structure method
开创性文献	Runge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000.	Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138.
别名	TDDFT, TDDFT/DFT	DFT, Kohn-Sham equations
相关	3	4
摘要	Time-Dependent Density Functional Theory (TDDFT) extends DFT to excited states and time-dependent phenomena. Formulated by Runge and Gross in 1984, TDDFT enables calculation of excitation energies, optical spectra, and charge-transfer processes with moderate computational cost, making it invaluable for photochemistry and materials science.	Density Functional Theory (DFT) is a computational method for determining the properties of materials and molecules by modeling the ground state electron density. Developed by Walter Kohn and Lu Jeu Sham in the 1960s, DFT reduces the complexity of quantum chemistry from tracking individual electron coordinates to optimizing the total electron density, enabling efficient simulations of large molecular and condensed-matter systems.