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Teori Fungsian Ketumpatan×Teori Usikan Moller-Plesset×
BidangPerkomputeran KuantumPerkomputeran Kuantum
KeluargaMachine learningMachine learning
Tahun asal19651934
PengasasWalter KohnChristian Möller and Milton Plesset
JenisElectronic structure methodPost-Hartree-Fock method
Sumber perintisKohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗Möller, C., Plesset, M. S. (1934). Note on an approximation treatment for many-electron systems. Physical Review, 46, 618–622. link ↗
AliasDFT, Kohn-Sham equationsMP2, MP3, MP4
Berkaitan43
RingkasanDensity 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.
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ScholarGateBandingkan kaedah: Density Functional Theory · Moller-Plesset Perturbation Theory. Dicapai 2026-06-19 daripada https://scholargate.app/ms/compare