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Model Pengikatan-Tegas×Teori Fungsian Ketumpatan×Kaedah Hartree-Fock×
BidangPerkomputeran KuantumPerkomputeran KuantumPerkomputeran Kuantum
KeluargaMachine learningMachine learningMachine learning
Tahun asal195419651928
PengasasJohn Slater and George KosterWalter KohnDouglas Hartree and Vladimir Fock
JenisSimplified electronic structure modelElectronic structure methodElectronic structure method
Sumber perintisSlater, J. C., Koster, G. F. (1954). Simplified LCAO method for the periodic potential problem. Physical Review, 94, 1498–1524. DOI ↗Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗Fock, V. (1930). Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Zeitschrift für Physik, 61, 126–148. link ↗
AliasTB model, hopping modelDFT, Kohn-Sham equationsHF, self-consistent field
Berkaitan344
RingkasanThe 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.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.
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ScholarGateBandingkan kaedah: Tight-Binding Model · Density Functional Theory · Hartree-Fock Method. Dicapai 2026-06-17 daripada https://scholargate.app/ms/compare