Efficient algorithm for computing orbital energies within elongation method

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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%.

Original languageEnglish
Title of host publicationInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
Pages544-547
Number of pages4
DOIs
Publication statusPublished - Dec 1 2012
Externally publishedYes
EventInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 - Rhodes, Greece
Duration: Sep 29 2009Oct 4 2009

Publication series

NameAIP Conference Proceedings
Volume1504
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Other

OtherInternational Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009
CountryGreece
CityRhodes
Period9/29/0910/4/09

Fingerprint

elongation
orbitals
oligomers
energy
molecular orbitals
eigenvectors
eigenvalues
fragments

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

Cite this

Loboda, O., Gu, F. L., Pomogaeva, A. V., Makowski, M., & Aoki, Y. (2012). Efficient algorithm for computing orbital energies within elongation method. In International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009 (pp. 544-547). (AIP Conference Proceedings; Vol. 1504). https://doi.org/10.1063/1.4771755

Efficient algorithm for computing orbital energies within elongation method. / Loboda, Oleksandr; Gu, Feng Long; Pomogaeva, Anna V.; Makowski, Marcin; Aoki, Yuriko.

International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. 2012. p. 544-547 (AIP Conference Proceedings; Vol. 1504).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Loboda, O, Gu, FL, Pomogaeva, AV, Makowski, M & Aoki, Y 2012, Efficient algorithm for computing orbital energies within elongation method. in International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. AIP Conference Proceedings, vol. 1504, pp. 544-547, International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009, Rhodes, Greece, 9/29/09. https://doi.org/10.1063/1.4771755
Loboda O, Gu FL, Pomogaeva AV, Makowski M, Aoki Y. Efficient algorithm for computing orbital energies within elongation method. In International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. 2012. p. 544-547. (AIP Conference Proceedings). https://doi.org/10.1063/1.4771755
Loboda, Oleksandr ; Gu, Feng Long ; Pomogaeva, Anna V. ; Makowski, Marcin ; Aoki, Yuriko. / Efficient algorithm for computing orbital energies within elongation method. International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009. 2012. pp. 544-547 (AIP Conference Proceedings).
@inproceedings{8e37f3d78eb147f7af85f563013cbc4a,
title = "Efficient algorithm for computing orbital energies within elongation method",
abstract = "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{\%}.",
author = "Oleksandr Loboda and Gu, {Feng Long} and Pomogaeva, {Anna V.} and Marcin Makowski and Yuriko Aoki",
year = "2012",
month = "12",
day = "1",
doi = "10.1063/1.4771755",
language = "English",
isbn = "9780735411227",
series = "AIP Conference Proceedings",
pages = "544--547",
booktitle = "International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009",

}

TY - GEN

T1 - Efficient algorithm for computing orbital energies within elongation method

AU - Loboda, Oleksandr

AU - Gu, Feng Long

AU - Pomogaeva, Anna V.

AU - Makowski, Marcin

AU - Aoki, Yuriko

PY - 2012/12/1

Y1 - 2012/12/1

N2 - 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%.

AB - 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%.

UR - http://www.scopus.com/inward/record.url?scp=84873184997&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=84873184997&partnerID=8YFLogxK

U2 - 10.1063/1.4771755

DO - 10.1063/1.4771755

M3 - Conference contribution

AN - SCOPUS:84873184997

SN - 9780735411227

T3 - AIP Conference Proceedings

SP - 544

EP - 547

BT - International Conference of Computational Methods in Sciences and Engineering 2009, ICCMSE 2009

ER -