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

Legeza, J. RÖDER, B. A. Hess

Research output: Contribution to journalArticle

80 Citations (Scopus)

Abstract

We have studied the ionic-neutral curve crossing between the two lowest 1Σ+ 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.

Original languageEnglish
Pages (from-to)2019-2028
Number of pages10
JournalMolecular Physics
Volume101
Issue number13
DOIs
Publication statusPublished - Jul 2003

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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