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Kaedah KKR×Kaedah Hartree-Fock×Model Pengikatan-Tegas×
BidangPerkomputeran KuantumPerkomputeran KuantumPerkomputeran Kuantum
KeluargaMachine learningMachine learningMachine learning
Tahun asal194719281954
PengasasJoop Korringa and Walter KohnDouglas Hartree and Vladimir FockJohn Slater and George Koster
JenisElectronic structure methodElectronic structure methodSimplified electronic structure model
Sumber perintisKorringa, J. (1947). On the calculation of the energy of a Bloch wave in a metal. Physica, 13, 392–400. DOI ↗Fock, V. (1930). Näherungsmethode zur Lösung des quantenmechanischen Mehrkörperproblems. Zeitschrift für Physik, 61, 126–148. link ↗Slater, J. C., Koster, G. F. (1954). Simplified LCAO method for the periodic potential problem. Physical Review, 94, 1498–1524. DOI ↗
AliasKKR, multiple scatteringHF, self-consistent fieldTB model, hopping model
Berkaitan343
RingkasanThe 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.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.
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ScholarGateBandingkan kaedah: KKR Method · Hartree-Fock Method · Tight-Binding Model. Dicapai 2026-06-17 daripada https://scholargate.app/ms/compare