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DFT dependent del temps×Teoria del Funcional de la Densitat×
CampComputació quànticaComputació quàntica
FamíliaMachine learningMachine learning
Any d'origen19841965
Autor originalErich Runge and Eberhard GrossWalter Kohn
TipusExcited state methodElectronic structure method
Font seminalRunge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000. DOI ↗Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗
ÀliesTDDFT, TDDFT/DFTDFT, Kohn-Sham equations
Relacionats34
ResumTime-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.
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ScholarGateCompara mètodes: Time-Dependent DFT · Density Functional Theory. Recuperat el 2026-06-17 de https://scholargate.app/ca/compare