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Teori Usikan Moller-Plesset×Teori Fungsian Ketumpatan×
BidangPerkomputeran KuantumPerkomputeran Kuantum
KeluargaMachine learningMachine learning
Tahun asal19341965
PengasasChristian Möller and Milton PlessetWalter Kohn
JenisPost-Hartree-Fock methodElectronic structure method
Sumber perintisMöller, 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
Berkaitan34
RingkasanMöller-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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ScholarGateBandingkan kaedah: Moller-Plesset Perturbation Theory · Density Functional Theory. Dicapai 2026-06-19 daripada https://scholargate.app/ms/compare