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Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00448877" target="_blank" >RIV/61388955:_____/15:00448877 - isvavai.cz</a>

  • Result on the web

    <a href="http://dx.doi.org/10.1007/s00214-015-1701-z" target="_blank" >http://dx.doi.org/10.1007/s00214-015-1701-z</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1007/s00214-015-1701-z" target="_blank" >10.1007/s00214-015-1701-z</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Use of graphics processing units for efficient evaluation of derivatives of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature

  • Original language description

    In this paper, we propose an efficient way for evaluation of derivatives of exchange integrals. We propose an approach in which we factorize the non-local exchange kernel into a sum of separable terms. We exploit a discretized Fourier transform for the 1/r operator, and we devise a method that allows us to employ a manageable number of plane-wave functions in the Fourier expansion while still keeping necessary accuracy. Resulting formulas are amenable for efficient evaluation on graphics processing units (GPU). We discuss the GPU implementation for derivatives of two-electron repulsion integrals of the (gk|gk) type in the hybrid Gaussian and plane-wave basis. Derivatives of such integrals are needed for computation of cross sections in vibrationally inelastic electron scattering by polyatomic molecules. Speedup and accuracy achieved are demonstrated for cross sections of selected vibrational modes of cyclopropane, benzene and adamantane. The proposed factorization method is general and may be applied to any type of exchange integrals. We note briefly on its possible application to exchange integrals and their derivatives in quantum chemical computational methods.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2015

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Theoretical Chemistry Accounts

  • ISSN

    1432-881X

  • e-ISSN

  • Volume of the periodical

    134

  • Issue of the periodical within the volume

    8

  • Country of publishing house

    DE - GERMANY

  • Number of pages

    9

  • Pages from-to

    102

  • UT code for WoS article

    000411071000001

  • EID of the result in the Scopus database

    2-s2.0-84938600418