方法对比

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