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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

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

Popis výsledku anglicky

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

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Theoretical Chemistry Accounts

ISSN

1432-881X

e-ISSN

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Svazek periodika

133

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

7

Strana od-do

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Kód UT WoS článku

000333824100002

EID výsledku v databázi Scopus

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