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

Tomofumi Tada, Yuriko Aoki

Research output: Contribution to journalArticle

2 Citations (Scopus)

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

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Molecular crystals
Electronic states
Molecular orbitals
molecular orbitals
Time varying systems
electronics
crystals
eigenvalues
interactions
orbitals
Molecules
matrices
molecules

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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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.",
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N2 - 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.

AB - 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.

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