We extend a tight-binding total energy method to include f-electrons, and apply it to the study of the structural and elastic properties of a range of elements from Be to U. We find that the tight-binding parameters are as accurate and transferable for f-electron systems as they are for d-electron systems. In both cases we have found it essential to take great care in constraining the fitting procedure by using a block-diagonalization procedure, which we describe in detail.
@article{arxiv.cond-mat/0205459,
title = {Block-Diagonalization and f-electron Effects in Tight-Binding Theory},
author = {Matthew D. Jones and R. C. Albers},
journal= {arXiv preprint arXiv:cond-mat/0205459},
year = {2009}
}