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Model Pengikatan-Tegas×Teori Fungsian Ketumpatan×Kaedah KKR×
BidangPerkomputeran KuantumPerkomputeran KuantumPerkomputeran Kuantum
KeluargaMachine learningMachine learningMachine learning
Tahun asal195419651947
PengasasJohn Slater and George KosterWalter KohnJoop Korringa and Walter Kohn
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 ↗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 equationsKKR, multiple scattering
Berkaitan343
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 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 · KKR Method. Dicapai 2026-06-17 daripada https://scholargate.app/ms/compare