Linear-scaled excited state calculations at linear response time-dependent hartree-fock theory

Masanori Miura, Yuriko Aoki

    Research output: Contribution to journalArticle

    9 Citations (Scopus)

    Abstract

    In this paper, we present a localised molecular orbital (LMO) based methodology of the TDHF excited state calculation in which the computing time is linearly scaled by the size of the system. In the benchmark calculations using simple poly-acetylene molecules, the LMO-driven TDHF provides significant shorter CPU time than conventional TDHF calculations and near O(N) computing cost. We also present the techniques accelerating the convergence speed in Davidson iterative diagonalisation and show its usefulness. The methodology accurately reproduces the excited state properties of poly-acetylene molecules obtained in conventional TDHF calculations.

    Original languageEnglish
    Pages (from-to)205-210
    Number of pages6
    JournalMolecular Physics
    Volume108
    Issue number2
    DOIs
    Publication statusPublished - Feb 26 2010

    Fingerprint

    Acetylene
    Excited states
    Reaction Time
    Benchmarking
    Molecular orbitals
    acetylene
    excitation
    molecular orbitals
    methodology
    Costs and Cost Analysis
    Molecules
    Program processors
    molecules
    costs
    Costs

    All Science Journal Classification (ASJC) codes

    • Biophysics
    • Molecular Biology
    • Condensed Matter Physics
    • Physical and Theoretical Chemistry

    Cite this

    Linear-scaled excited state calculations at linear response time-dependent hartree-fock theory. / Miura, Masanori; Aoki, Yuriko.

    In: Molecular Physics, Vol. 108, No. 2, 26.02.2010, p. 205-210.

    Research output: Contribution to journalArticle

    @article{da4b1a2c35f6414ea8106fdd3533ba8d,
    title = "Linear-scaled excited state calculations at linear response time-dependent hartree-fock theory",
    abstract = "In this paper, we present a localised molecular orbital (LMO) based methodology of the TDHF excited state calculation in which the computing time is linearly scaled by the size of the system. In the benchmark calculations using simple poly-acetylene molecules, the LMO-driven TDHF provides significant shorter CPU time than conventional TDHF calculations and near O(N) computing cost. We also present the techniques accelerating the convergence speed in Davidson iterative diagonalisation and show its usefulness. The methodology accurately reproduces the excited state properties of poly-acetylene molecules obtained in conventional TDHF calculations.",
    author = "Masanori Miura and Yuriko Aoki",
    year = "2010",
    month = "2",
    day = "26",
    doi = "10.1080/00268971003596169",
    language = "English",
    volume = "108",
    pages = "205--210",
    journal = "Molecular Physics",
    issn = "0026-8976",
    publisher = "Taylor and Francis Ltd.",
    number = "2",

    }

    TY - JOUR

    T1 - Linear-scaled excited state calculations at linear response time-dependent hartree-fock theory

    AU - Miura, Masanori

    AU - Aoki, Yuriko

    PY - 2010/2/26

    Y1 - 2010/2/26

    N2 - In this paper, we present a localised molecular orbital (LMO) based methodology of the TDHF excited state calculation in which the computing time is linearly scaled by the size of the system. In the benchmark calculations using simple poly-acetylene molecules, the LMO-driven TDHF provides significant shorter CPU time than conventional TDHF calculations and near O(N) computing cost. We also present the techniques accelerating the convergence speed in Davidson iterative diagonalisation and show its usefulness. The methodology accurately reproduces the excited state properties of poly-acetylene molecules obtained in conventional TDHF calculations.

    AB - In this paper, we present a localised molecular orbital (LMO) based methodology of the TDHF excited state calculation in which the computing time is linearly scaled by the size of the system. In the benchmark calculations using simple poly-acetylene molecules, the LMO-driven TDHF provides significant shorter CPU time than conventional TDHF calculations and near O(N) computing cost. We also present the techniques accelerating the convergence speed in Davidson iterative diagonalisation and show its usefulness. The methodology accurately reproduces the excited state properties of poly-acetylene molecules obtained in conventional TDHF calculations.

    UR - http://www.scopus.com/inward/record.url?scp=77149147476&partnerID=8YFLogxK

    UR - http://www.scopus.com/inward/citedby.url?scp=77149147476&partnerID=8YFLogxK

    U2 - 10.1080/00268971003596169

    DO - 10.1080/00268971003596169

    M3 - Article

    AN - SCOPUS:77149147476

    VL - 108

    SP - 205

    EP - 210

    JO - Molecular Physics

    JF - Molecular Physics

    SN - 0026-8976

    IS - 2

    ER -