Theory of strongly correlated f and d-electron systems. I. Exact Hamiltonian, Hubbard-Anderson models and perturbation theory near atomic limit within non-orthogonal basis set

Details Theory of strongly correlated f and d-electron systems. I. Exact Hamiltonian, Hubbard-Anderson models and perturbation theory near atomic limit within non-orthogonal basis set Theory of strongly correlated f and d-electron systems. I. Exact Hamiltonian, Hubbard-Anderson models and perturbation theory near atomic limit within non-orthogonal basis set

2000-11-15

arxiv.org/abs/cond-mat/0011259v1

Int. J Quantum Chem. 94 (3), 113 (2003)

Physics

Condensed Matter

Strongly Correlated Electrons

40 pages, 6 figures

Scientific paper

10.1002/qua.10599

The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is transformed into a correlated form. In order to elucidate the microscopical origin of the parameters of the periodical Hubbard-Anderson model (PHAM) the terms of the full Hamiltonian which have the operator structure of PHAM are separated. It is found that the matrix element of mixing interaction includes ion-configuration and number-of-particles dependent contributions from the Coulomb interaction. In a second step the diagram technique (DT) is developed by means of generalization of the Baym-Kadanoff method for correlated systems.

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