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DFT dependentă de timp×Teoria funcționalului densității×
DomeniuCalcul cuanticCalcul cuantic
FamilieMachine learningMachine learning
Anul apariției19841965
Autorul originalErich Runge and Eberhard GrossWalter Kohn
TipExcited state methodElectronic structure method
Sursa seminalăRunge, 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 ↗
Denumiri alternativeTDDFT, TDDFT/DFTDFT, Kohn-Sham equations
Înrudite34
RezumatTime-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.
ScholarGateSet de date
  1. v1
  2. 3 Surse
  3. PUBLISHED
  1. v1
  2. 3 Surse
  3. PUBLISHED

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ScholarGateCompară metode: Time-Dependent DFT · Density Functional Theory. Preluat la 2026-06-17 de pe https://scholargate.app/ro/compare