Efficient ab initio molecular-orbital approach to quasi-one-dimensional molecular crystals based on neighboring-interaction-localized molecular orbitals

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Abstract

To obtain electronic states in molecular crystals efficiently, a quantum chemical method that utilizes the localization technique for providing the corresponding orbitals is presented. This localization technique enables us to diagonalize the large matrix for the entire system by means of eigenvalue problems for small dimensions of the number of molecules. To confirm the reliability of this treatment, the electronic states provided by this method were compared with those provided by the tight-binding method for periodic systems.

Original languageEnglish
Article number113113
Pages (from-to)1131131-1131134
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number11
Publication statusPublished - Mar 15 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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