On the possibility to use non-orthogonal orbitals for Density Matrix Renormalization Group calculations in Quantum Chemistry

Details On the possibility to use non-orthogonal orbitals for Density Matrix Renormalization Group calculations in Quantum Chemistry On the possibility to use non-orthogonal orbitals for Density Matrix Renormalization Group calculations in Quantum Chemistry

2003-06-03

arxiv.org/abs/cond-mat/0306058v1

Physics

Condensed Matter

Strongly Correlated Electrons

14 pages

Scientific paper

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.

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