On the ab initio evaluation of Hubbard parameters. I. The analytical approach in the absence of

Fortunelli, Alessandro; Painelli, Anna
May 1997
Journal of Chemical Physics;5/15/1997, Vol. 106 Issue 19, p8041
Academic Journal
Studies a theoretical approach for the ab initio derivation of the parameters obtained in the Hubbard Model under the fundamental assumption that the orbital relaxation represents a negligible effect for the system. Empirical model two-electron Hamiltonian for a one-band dimer; Effective values of h[sub a] and U[sub a]; Electron-electron interactions.


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