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Theoretical and Experimental Chemistry

On the different types of states of a one dimensional system of electrons in the Hartree-Fock method

A. E. Belinskii, A. L. Chugreev, I. A. Misurkin

Published Jan 1, 1990• 3 citations
Publisher
DOI
10.1007/bf00529960

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The electronic structure of the one dimensional (1D) Hubbard model is calculated by the resonationg Hartree-Fock (Res HF) method. As local fluctuations in the spin density wave (SDW) in the half filled case, we consider a soliton-antisoliton pair making quantum translational and breathing motions, i.e, breathers. The breather explains 76.5% (U = 3) and 70.1% (U = 4) of the ground state correlation energy, which is better than the result of the Gutzwiller method, and gives low energy excited states with the symmetries and energetic ordering characteristic in polyenes. The fluctuations by the breather also explain the spin and density correlations.