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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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
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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