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Teoria perturbacji Möllera-Plesseta×Teoria funkcjonału gęstości×
DziedzinaObliczenia kwantoweObliczenia kwantowe
RodzinaMachine learningMachine learning
Rok powstania19341965
TwórcaChristian Möller and Milton PlessetWalter Kohn
TypPost-Hartree-Fock methodElectronic structure method
Źródło pierwotneMöller, C., Plesset, M. S. (1934). Note on an approximation treatment for many-electron systems. Physical Review, 46, 618–622. link ↗Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗
Inne nazwyMP2, MP3, MP4DFT, Kohn-Sham equations
Pokrewne34
PodsumowanieMöller-Plesset perturbation theory is a post-Hartree-Fock method that systematically corrects the HF reference by treating electron correlation as a perturbation. Introduced in 1934, MP theory provides increasingly accurate energy estimates (MP2, MP3, MP4, ...) by expanding the correlation energy in orders of perturbation.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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ScholarGatePorównaj metody: Moller-Plesset Perturbation Theory · Density Functional Theory. Pobrano 2026-06-19 z https://scholargate.app/pl/compare