Efficient algorithm for computing orbital energies within elongation method

Oleksandr Loboda, Feng Long Gu, Anna V. Pomogaeva, Marcin Makowski, Yuriko Aoki

研究成果: Chapter in Book/Report/Conference proceedingConference contribution

1 被引用数 (Scopus)

抄録

We developed a new approach for solving eigenvalue problem for the oligomer chain systems based on localized molecular orbitals (LMO) of the separated fragments within elongation method. The method performed in this work and implemented in elongation scheme yields excellent agreement with the conventional results. It has been demonstrated that the proposed algorithm for computing orbital energies and eigenvectors in elongation method reduces the CPU time usage up to 50%.

本文言語英語
ホスト出版物のタイトルInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
ページ544-547
ページ数4
DOI
出版ステータス出版済み - 2012
外部発表はい
イベントInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 - Rhodes, ギリシャ
継続期間: 9 29 200910 4 2009

出版物シリーズ

名前AIP Conference Proceedings
1504
ISSN(印刷版)0094-243X
ISSN(電子版)1551-7616

その他

その他International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
Countryギリシャ
CityRhodes
Period9/29/0910/4/09

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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