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

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About: Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature Goto Sponge NotDistinct Permalink

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 of computational methods of different types. 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 of computational methods of different types. (en)
Title	Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature (en)
skos:prefLabel	Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature Efficient evaluation of exchange integrals by means of Fourier transform of the 1/r operator and its numerical quadrature (en)
skos:notation	RIV/61388955:_____/14:00427606!RIV15-GA0-61388955
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP203/12/0665), P(GAP208/11/0452), P(GAP208/11/2222), P(LD14088)
http://linked.open...iv/cisloPeriodika	4
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Čurík, Roman Čársky, Petr
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav fyzikální chemie J. Heyrovského AV ČR, v.v.i.
http://linked.open...dnocenehoVysledku	13859
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/14:00427606
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	electron scattering; exchange energy; plane-wave basis (en)
http://linked.open.../riv/klicoveSlovo	electron scattering exchange energy plane-wave basis
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[4972DD2076B3]
http://linked.open...i/riv/nazevZdroje	Theoretical Chemistry Accounts
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Molecular resonances and their dynamics Modelling of electron collisions with molecules adsorbed on surfaces Teorie a výpočty elektronového rozptylu pro potřeby nanolitografie Explicitly correlated multireference coupled cluster methods
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	133
http://linked.open...iv/tvurceVysledku	Čurík, Roman Čársky, Petr
http://linked.open...ain/vavai/riv/wos	000333824100002
issn	1432-881X
number of pages	7 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s00214-014-1466-9

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