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Moller-Plesset teorija perturbacije×Teorija funkcionala gustine×
OblastKvantno računarstvoKvantno računarstvo
PorodicaMachine learningMachine learning
Godina nastanka19341965
TvoracChristian Möller and Milton PlessetWalter Kohn
TipPost-Hartree-Fock methodElectronic structure method
Temeljni izvorMöller, 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 ↗
Drugi naziviMP2, MP3, MP4DFT, Kohn-Sham equations
Srodne34
SažetakMöller-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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ScholarGateUporedite metode: Moller-Plesset Perturbation Theory · Density Functional Theory. Preuzeto 2026-06-19 sa https://scholargate.app/sr/compare