Matematicheskaya Biologiya i Bioinformatika
RUS  ENG    JOURNALS   PEOPLE   ORGANISATIONS   CONFERENCES   SEMINARS   VIDEO LIBRARY   PACKAGE AMSBIB  
General information
Latest issue
Archive
Impact factor

Search papers
Search references

RSS
Latest issue
Current issues
Archive issues
What is RSS



Mat. Biolog. Bioinform.:
Year:
Volume:
Issue:
Page:
Find






Personal entry:
Login:
Password:
Save password
Enter
Forgotten password?
Register


Matematicheskaya Biologiya i Bioinformatika, 2019, Volume 14, Issue 2, Pages 625–634
DOI: https://doi.org/10.17537/2019.14.625
(Mi mbb407)
 

This article is cited in 3 scientific papers (total in 3 papers)

Mathematical Modeling

Single-electron model for polaron on dimerized lattice

T. Yu. Astakhova, G. A. Vinogradov

Emanuel Institute of Biochemical Physics, Russian Academy of Sciences, Moscow
References:
Abstract: A new approach to modeling the electronic and dynamic properties of dimerized polyacetylene is proposed. Compared to the well-known and widely used approach, where dimerization is formed by the $\pi$-electrons of the valence band, in the proposed model the same effect is provided by an additional potential in the dynamic part of the Hamiltonian. In the usually used computational schemes, for a lattice of $N$ sites, $N$ $\pi$-electrons have to be used to describe dimerization, so the total number of equations for quantum and classical dynamics is approximately equal to $N^2/2$. The integration step is dictated by the “fast” quantum subsystem and should be small. Both of these reasons make modeling difficult at large times and scales. In the proposed approach, in contrast to the $N$-electronic model, for describing a polaron on a dimerized lattice, the one-electron approximation is sufficient when the electron occupies the lowest level of the conduction band. Thus, the number of basis functions decreases to $3N$, which allows to carry out calculations on large scales and times.
Key words: polaron, electron-phonon interaction, polyacetylene.
Received 15.11.2019, 15.12.2019, Published 17.12.2019
Document Type: Article
Language: English
Citation: T. Yu. Astakhova, G. A. Vinogradov, “Single-electron model for polaron on dimerized lattice”, Mat. Biolog. Bioinform., 14:2 (2019), 625–634
Citation in format AMSBIB
\Bibitem{AstVin19}
\by T.~Yu.~Astakhova, G.~A.~Vinogradov
\paper Single-electron model for polaron on dimerized lattice
\jour Mat. Biolog. Bioinform.
\yr 2019
\vol 14
\issue 2
\pages 625--634
\mathnet{http://mi.mathnet.ru/mbb407}
\crossref{https://doi.org/10.17537/2019.14.625}
Linking options:
  • https://www.mathnet.ru/eng/mbb407
  • https://www.mathnet.ru/eng/mbb/v14/i2/p625
  • This publication is cited in the following 3 articles:
    Citing articles in Google Scholar: Russian citations, English citations
    Related articles in Google Scholar: Russian articles, English articles
     
      Contact us:
     Terms of Use  Registration to the website  Logotypes © Steklov Mathematical Institute RAS, 2024