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Teoria funkcjonału gęstości×DFT zależna od czasu×
DziedzinaObliczenia kwantoweObliczenia kwantowe
RodzinaMachine learningMachine learning
Rok powstania19651984
TwórcaWalter KohnErich Runge and Eberhard Gross
TypElectronic structure methodExcited state method
Źródło pierwotneKohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗Runge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000. DOI ↗
Inne nazwyDFT, Kohn-Sham equationsTDDFT, TDDFT/DFT
Pokrewne43
PodsumowanieDensity 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.
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ScholarGatePorównaj metody: Density Functional Theory · Time-Dependent DFT. Pobrano 2026-06-17 z https://scholargate.app/pl/compare