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

1 Citation (Scopus)

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 - 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
Country/TerritoryGreece
CityRhodes
Period9/29/0910/4/09

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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