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Symmetric‐group‐based methods in quantum chemistry

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Abstract

The eigenvalue problem of a Hamiltonian represented in a finite-dimensional model space being the N-electron subspace of the 2K-spinorbital Fock space is analyzed. It is pointed out that the permutation group S N is a very convenient framework for this analysis. The resulting approach is known as the symmetric group approach to the N-electron problem. Its applications to construction of a basis in the model space, to the evaluation of matrix elements of spin‐independent and of spin‐dependent operators and, finally, to solution of the eigenvalue problem of the Hamiltonian are briefly reviewed. Recently developed applications of the symmetric group to studies of the Heisenberg Hamiltonian spectra and to evaluation of spectral density distribution moments are also dicussed.

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  1. Instytut Fizyki, Uniwersytet Mikołaja Kopernika, Grudziadzka 5, 87‐100, Toruń, Poland

    Jacek Karwowski

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Karwowski, J. Symmetric‐group‐based methods in quantum chemistry. Journal of Mathematical Chemistry 23, 127–149 (1998). https://doi.org/10.1023/A:1019196502971

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