Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F14%3A00427606" target="_blank" >RIV/61388955:_____/14:00427606 - isvavai.cz</a>

Result on the web

<a href="http://dx.doi.org/10.1007/s00214-014-1466-9" target="_blank" >http://dx.doi.org/10.1007/s00214-014-1466-9</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s00214-014-1466-9" target="_blank" >10.1007/s00214-014-1466-9</a>

Result language

angličtina

Original language name

Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature

Original language description

In the present work, we propose an approach to factorize the non-local exchange kernel into a sum of separable terms. We exploit a discretized Fourier transform of the 1/r operator, and we devise a method that allows us to employ a manageable number of plane waves in the Fourier expansion while still keeping necessary accuracy. Resulting formulas are amenable for efficient evaluation on graphics processing units (GPU) devices. We discuss the GPU implementation for two-electron repulsion integrals of the(gk|gk) type in the hybrid Gaussian and plane-wave basis. Accuracy and speedups are demonstrated for several practical calculations of electron scattering by cyclopropane, benzene, and adamantane molecules. By that, we want to show that evaluation of (gk|gk) integrals may cease to be a bottleneck in electron scattering calculations. A message to quantum chemists is that the combination of the integral fragmentation and the use of GPU units is a general tool which may improve performance

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

CF - Physical chemistry and theoretical chemistry

OECD FORD branch

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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

Publication year

2014

Confidentiality

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

Name of the periodical

Theoretical Chemistry Accounts

ISSN

1432-881X

e-ISSN

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Volume of the periodical

133

Issue of the periodical within the volume

4

Country of publishing house

DE - GERMANY

Number of pages

7

Pages from-to

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UT code for WoS article

000333824100002

EID of the result in the Scopus database

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