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

Authors: Ö. Legeza¹; J. Röder¹; B. A. Hess¹

Source: Molecular Physics, Volume 101, Number 13, 10 July 2003 , pp. 2019-2028(10)

Publisher: Taylor and Francis Ltd

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Abstract:

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 of calculating 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 configuration-interaction 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.

Document Type: Research article

DOI: 10.1080/0026897031000155625

Affiliations: 1: Chair of Theoretical Chemistry Friedrich-Alexander University Erlangen-Nuremberg D-91058 Erlangen Egerlandstr. 3 Germany

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