Compară metode

	Interacțiunea configurațiilor	DMRG	EXAFS	XANES
Domeniu	Spectroscopie	Spectroscopie	Spectroscopie	Spectroscopie
Familie	Process / pipeline	Process / pipeline	Process / pipeline	Process / pipeline
Anul apariției	1960	1992	1971	1975
Autorul original	Clemens Roothaan	Steven White	Edward Stern	Peter Lee
Tip	Computational method	Computational method	Synchrotron technique	Synchrotron technique
Sursa seminală	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.	Lee, P. A., & Pendry, J. B. (1975). Theory of extended x-ray absorption fine structure. Physical Review B, 11(8), 2795-2811.
Denumiri alternative	CI, configuration interaction method, CI calculations	DMRG, density matrix renormalization, tensor network	EXAFS spectroscopy, X-ray absorption spectroscopy	XANES spectroscopy, near-edge X-ray absorption
Înrudite	3	3	3	3
Rezumat	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.	X-ray Absorption Near Edge Structure (XANES) is a synchrotron X-ray spectroscopy technique that measures the electronic and geometric structure around a specific atom by analyzing the X-ray absorption spectrum within about 50 eV of an absorption edge. Developed by Lee and Pendry in 1975, XANES is complementary to EXAFS and reveals valence state, local symmetry, and unoccupied orbital structure through near-threshold features and resonances.