QC-DMRG study of the ionic--neutral curve crossing of LiF

Details QC-DMRG study of the ionic--neutral curve crossing of LiF QC-DMRG study of the ionic--neutral curve crossing of LiF

2002-08-09

arxiv.org/abs/cond-mat/0208187v1

Physics

Condensed Matter

Strongly Correlated Electrons

10 pages, 6 figures

Scientific paper

10.1080/0026897031000155625

We have studied the ionic--neutral curve crossing between the two lowest ^1 Sigma^+ states of LiF in order to demonstrate the efficiency of the quantum chemistry version of the density matrix renormalization group method (QC-DMRG). We show that QC-DMRG is capable to calculate the ground and several low-lying excited state energies within the error margin set up in advance of the calculation, while with standard quantum chemical methods it is difficult to obtain a good approximation to Full CI property values at the point of the avoided crossing. We have calculated the dipole moment as a function of bond length, which in fact provides a smooth and continuous curve even close to the avoided crossing, in contrast to other standard numerical treatments.

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