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

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
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume65
Issue number11
DOIs
Publication statusPublished - Jan 1 2002
Externally publishedYes

Fingerprint

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

@article{41512b1446194fc6a8c1a7206faa272d,
title = "Efficient ab initio molecular-orbital approach to quasi-one-dimensional molecular crystals based on neighboring-interaction-localized molecular orbitals",
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.",
author = "Tomofumi Tada and Yuriko Aoki",
year = "2002",
month = "1",
day = "1",
doi = "10.1103/PhysRevB.65.113113",
language = "English",
volume = "65",
pages = "1--4",
journal = "Physical Review B - Condensed Matter and Materials Physics",
issn = "1098-0121",
publisher = "American Physical Society",
number = "11",

}

TY - JOUR

T1 - Efficient ab initio molecular-orbital approach to quasi-one-dimensional molecular crystals based on neighboring-interaction-localized molecular orbitals

AU - Tada, Tomofumi

AU - Aoki, Yuriko

PY - 2002/1/1

Y1 - 2002/1/1

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.

UR - http://www.scopus.com/inward/record.url?scp=85038292455&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=85038292455&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.65.113113

DO - 10.1103/PhysRevB.65.113113

M3 - Article

VL - 65

SP - 1

EP - 4

JO - Physical Review B - Condensed Matter and Materials Physics

JF - Physical Review B - Condensed Matter and Materials Physics

SN - 1098-0121

IS - 11

ER -