On the possibility to use non-orthogonal orbitals for Density Matrix Renormalization Group calculations in Quantum Chemistry
Mitrushenkov, A. O. · Fano, Guido · Linguerri, Roberto · Palmieri, Paolo
Original · EN
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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