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Teoría del Funcional de la Densidad×DFT dependiente del tiempo×
CampoComputación cuánticaComputación cuántica
FamiliaMachine learningMachine learning
Año de origen19651984
Autor originalWalter KohnErich Runge and Eberhard Gross
TipoElectronic structure methodExcited state method
Fuente seminalKohn, 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 ↗
AliasDFT, Kohn-Sham equationsTDDFT, TDDFT/DFT
Relacionados43
ResumenDensity 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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  1. v1
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  3. PUBLISHED

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ScholarGateComparar métodos: Density Functional Theory · Time-Dependent DFT. Recuperado el 2026-06-17 de https://scholargate.app/es/compare