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밀도 범함수 이론×Tight-Binding Model×
분야양자컴퓨팅양자컴퓨팅
계열Machine learningMachine learning
기원 연도19651954
창시자Walter KohnJohn Slater and George Koster
유형Electronic structure methodSimplified electronic structure model
원전Kohn, W., Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133–A1138. DOI ↗Slater, J. C., Koster, G. F. (1954). Simplified LCAO method for the periodic potential problem. Physical Review, 94, 1498–1524. DOI ↗
별칭DFT, Kohn-Sham equationsTB model, hopping model
관련43
요약Density 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 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.
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