Methoden vergleichen

	Dichtefunktionaltheorie	Zeitabhängige DFT
Fachgebiet	Quantencomputing	Quantencomputing
Familie	Machine learning	Machine learning
Entstehungsjahr	1965	1984
Urheber	Walter Kohn	Erich Runge and Eberhard Gross
Typ	Electronic structure method	Excited state method
Wegweisende Quelle	Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138.	Runge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000.
Aliasnamen	DFT, Kohn-Sham equations	TDDFT, TDDFT/DFT
Verwandt	4	3
Zusammenfassung	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.	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.