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Časově závislá DFT×Hartree-Fock Method×
OborKvantové výpočtyKvantové výpočty
RodinaMachine learningMachine learning
Rok vzniku19841928
TvůrceErich Runge and Eberhard GrossDouglas Hartree and Vladimir Fock
TypExcited state methodElectronic structure method
Původní zdrojRunge, E., Gross, E. K. (1984). Density-functional theory for time-dependent systems. Physical Review Letters, 52, 997–1000. DOI ↗Fock, V. (1930). Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Zeitschrift für Physik, 61, 126–148. link ↗
Další názvyTDDFT, TDDFT/DFTHF, self-consistent field
Příbuzné34
ShrnutíTime-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.The Hartree-Fock (HF) method is a foundational self-consistent field approach for solving the many-electron Schrödinger equation. Developed independently by Douglas Hartree and Vladimir Fock in the late 1920s, it approximates the ground state by assuming electrons move in an average field generated by all other electrons, enabling tractable quantum chemistry calculations.
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ScholarGatePorovnat metody: Time-Dependent DFT · Hartree-Fock Method. Získáno 2026-06-15 z https://scholargate.app/cs/compare