Methoden vergleichen

	Dichtefunktionaltheorie	Möller-Plesset-Störungstheorie
Fachgebiet	Quantencomputing	Quantencomputing
Familie	Machine learning	Machine learning
Entstehungsjahr	1965	1934
Urheber	Walter Kohn	Christian Möller and Milton Plesset
Typ	Electronic structure method	Post-Hartree-Fock method
Wegweisende Quelle	Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138.	Möller, C., Plesset, M. S. (1934). Note on an approximation treatment for many-electron systems. Physical Review, 46, 618–622.
Aliasnamen	DFT, Kohn-Sham equations	MP2, MP3, MP4
Verwandt	4	3
Zusammenfassung	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.	Möller-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.