方法对比

	Möller-Plesset 摄动理论	密度泛函理论
领域	量子计算	量子计算
方法族	Machine learning	Machine learning
起源年份	1934	1965
提出者	Christian Möller and Milton Plesset	Walter Kohn
类型	Post-Hartree-Fock method	Electronic structure method
开创性文献	Möller, C., Plesset, M. S. (1934). Note on an approximation treatment for many-electron systems. Physical Review, 46, 618–622.	Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138.
别名	MP2, MP3, MP4	DFT, Kohn-Sham equations
相关	3	4
摘要	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.	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.