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Nadharia ya Msongamano wa Kitendakazi×DFT Inayotegemea Wakati×
NyanjaUkokotoaji wa KwantamuUkokotoaji wa Kwantamu
FamiliaMachine learningMachine learning
Mwaka wa asili19651984
MwanzilishiWalter KohnErich Runge and Eberhard Gross
AinaElectronic structure methodExcited state method
Chanzo asiliaKohn, 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 ↗
Majina mbadalaDFT, Kohn-Sham equationsTDDFT, TDDFT/DFT
Zinazohusiana43
MuhtasariDensity 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.
ScholarGateSeti ya data
  1. v1
  2. 3 Vyanzo
  3. PUBLISHED
  1. v1
  2. 3 Vyanzo
  3. PUBLISHED

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ScholarGateLinganisha mbinu: Density Functional Theory · Time-Dependent DFT. Imepatikana 2026-06-17 kutoka https://scholargate.app/sw/compare