Порівняння методів

	Конфігураційна взаємодія	ДМРГ	EXAFS
Галузь	Спектроскопія	Спектроскопія	Спектроскопія
Родина	Process / pipeline	Process / pipeline	Process / pipeline
Рік появи	1960	1992	1971
Автор методу	Clemens Roothaan	Steven White	Edward Stern
Тип	Computational method	Computational method	Synchrotron technique
Основоположне джерело	Roothaan, C. C. J. (1960). New developments in molecular orbital theory. Reviews of Modern Physics, 32(2), 179-185.	White, S. R. (1992). Density matrix formulation for quantum renormalization groups. Physical Review Letters, 69(19), 2863-2866.	Sayers, D. E., Stern, E. A., & Lytle, F. W. (1971). New technique for investigating noncrystalline structures: Fourier analysis of the extended X-ray absorption fine structure. Physical Review Letters, 27(18), 1204-1207.
Інші назви	CI, configuration interaction method, CI calculations	DMRG, density matrix renormalization, tensor network	EXAFS spectroscopy, X-ray absorption spectroscopy
Пов'язані	3	3	3
Підсумок	Configuration Interaction (CI) is a post-Hartree-Fock quantum chemistry method that improves upon mean-field molecular orbital theory by treating electron correlation through a linear combination of electronic configurations. Introduced by Roothaan in 1960, CI corrects for the fundamental limitation of single-determinant theory by allowing the wavefunction to be a superposition of excited-state Slater determinants, systematically accounting for electron-electron interactions.	Density Matrix Renormalization Group (DMRG) is a powerful computational method for solving strongly correlated quantum systems, particularly one-dimensional lattice models and quantum chemistry problems. Introduced by White in 1992, DMRG uses a variational approach and tensor-network representation to efficiently describe quantum ground states and excitations, achieving numerical accuracy competitive with exact diagonalization for systems that other methods cannot treat.	Extended X-ray Absorption Fine Structure (EXAFS) is a synchrotron-based X-ray spectroscopy technique that measures the local geometric and electronic structure around a specific atom in any material, crystal or amorphous. Discovered by Sayers, Stern, and Lytle in 1971, EXAFS reveals interatomic distances, coordination numbers, and disorder in the atomic environment by analyzing oscillations in the X-ray absorption spectrum above an absorption edge.