方法对比

	密度泛函理论	Hartree-Fock 方法	紧束缚模型
领域	量子计算	量子计算	量子计算
方法族	Machine learning	Machine learning	Machine learning
起源年份	1965	1928	1954
提出者	Walter Kohn	Douglas Hartree and Vladimir Fock	John Slater and George Koster
类型	Electronic structure method	Electronic structure method	Simplified electronic structure model
开创性文献	Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138.	Fock, V. (1930). Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Zeitschrift für Physik, 61, 126–148.	Slater, J. C., Koster, G. F. (1954). Simplified LCAO method for the periodic potential problem. Physical Review, 94, 1498–1524.
别名	DFT, Kohn-Sham equations	HF, self-consistent field	TB model, hopping model
相关	4	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.	The Hartree-Fock (HF) method is a foundational self-consistent field approach for solving the many-electron Schrödinger equation. Developed independently by Douglas Hartree and Vladimir Fock in the late 1920s, it approximates the ground state by assuming electrons move in an average field generated by all other electrons, enabling tractable quantum chemistry calculations.	The Tight-Binding (TB) model is a simplified semi-empirical approach for computing electronic band structures and properties of solids. Formulated by Slater and Koster in 1954, TB treats electron hopping between atomic sites as the dominant interaction, enabling efficient calculations of band dispersion for a wide variety of materials.