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

研究成果: Contribution to journalArticle査読

抄録

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.

本文言語英語
ページ(範囲)1-4
ページ数4
ジャーナルPhysical Review B - Condensed Matter and Materials Physics
65
11
DOI
出版ステータス出版済み - 1 1 2002
外部発表はい

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • 凝縮系物理学

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