On the possibility to use non-orthogonal orbitals for Density Matrix Renormalization Group calculations in Quantum Chemistry
Strongly Correlated Electrons
2007-05-23 v1
Abstract
The generalization of Density Matrix Renormalization Group (DMRG) approach as implemented in quantum chemistry, to the case of non-orthogonal orbitals is carefully analyzed. This generalization is attractive from the physical point of view since it allows a better localization of the orbitals. The possible implementation difficulties and drawbacks are estimated. General formulae for hamiltonian matrix elements useful in DMRG calculations are given.
Keywords
Cite
@article{arxiv.cond-mat/0306058,
title = {On the possibility to use non-orthogonal orbitals for Density Matrix Renormalization Group calculations in Quantum Chemistry},
author = {A. O. Mitrushenkov and Guido Fano and Roberto Linguerri and Paolo Palmieri},
journal= {arXiv preprint arXiv:cond-mat/0306058},
year = {2007}
}
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14 pages