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Model Pengikatan-Tegas×Teori Fungsian Ketumpatan×Kaedah Hartree-Fock×Kaedah KKR×
BidangPerkomputeran KuantumPerkomputeran KuantumPerkomputeran KuantumPerkomputeran Kuantum
KeluargaMachine learningMachine learningMachine learningMachine learning
Tahun asal1954196519281947
PengasasJohn Slater and George KosterWalter KohnDouglas Hartree and Vladimir FockJoop Korringa and Walter Kohn
JenisSimplified electronic structure modelElectronic structure methodElectronic 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 ↗Korringa, J. (1947). On the calculation of the energy of a Bloch wave in a metal. Physica, 13, 392–400. DOI ↗
AliasTB model, hopping modelDFT, Kohn-Sham equationsHF, self-consistent fieldKKR, multiple scattering
Berkaitan3443
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.The Korringa-Kohn-Rostoker (KKR) method is a powerful multiple-scattering approach for calculating electronic band structures and properties of periodic and disordered solids. Developed in the late 1940s, KKR treats electrons as scattering from atomic potentials in a muffin-tin geometry, enabling efficient calculations for both crystalline and amorphous systems.
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ScholarGateBandingkan kaedah: Tight-Binding Model · Density Functional Theory · Hartree-Fock Method · KKR Method. Dicapai 2026-06-17 daripada https://scholargate.app/ms/compare