Abstract
The use of the density functional formalism for obtaining parameters of model Hamiltonians is discussed. These parameters are renormalized quantities, taking effects into account which are not explicitly included in the model. Some renormalization effects of this type are discussed. Methods for calculating Coulomb integrals U are presented, and the renormalization due to screening effects is calculated. The on-site screening is found to be very efficient for Ce, while it is much less efficient for 3d metals. The calculation of hopping matrix elements V is discussed, and renormalization effects due to different Coulomb interactions are considered. Some applications to Ce and 3d systems are presented.
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Gunnarsson, O. (1992). Model Hamiltonian Parameters from Ab Initio Calculations. In: Iye, Y., Yasuoka, H. (eds) The Physics and Chemistry of Oxide Superconductors. Springer Proceedings in Physics, vol 60. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-77154-5_18
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DOI: https://doi.org/10.1007/978-3-642-77154-5_18
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