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Teoria delle perturbazioni di Möller-Plesset×Teoria del Funzionale Densità×
CampoCalcolo quantisticoCalcolo quantistico
FamigliaMachine learningMachine learning
Anno di origine19341965
IdeatoreChristian Möller and Milton PlessetWalter Kohn
TipoPost-Hartree-Fock methodElectronic structure method
Fonte seminaleMöller, 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 ↗
AliasMP2, MP3, MP4DFT, Kohn-Sham equations
Correlati34
SintesiMöller-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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ScholarGateConfronta i metodi: Moller-Plesset Perturbation Theory · Density Functional Theory. Consultato il 2026-06-19 da https://scholargate.app/it/compare