About: Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Tento článek popisuje účinnou metodu výpočtu Coulombických integrálů typu (k1(1)k2(1)\|g1(2)g2(2)) a jejich derivací vůči souřadnicím atomů pomocí metody „density fitting“. Symboly k1 a k2 značí planární vlny a g1 a g2 gaussiány. Účelem této studie bylo dosáhnout urychlení kvantověchenických výpočtů a výpočtů elektronového rozptylu, ve kterých se používají smíšené báze gaussiánů a planárních vln. (cs) This article presents an efficient way for evaluation of Coulomb integrals of the type (k1 (1)k2 (1)\|g1 (2)g2 (2)) and their derivatives with respect to nuclear coordinates by means of density fitting. Symbols k1 andk2 stand for plane-wave functions and g1 and g2 for gaussians. The study was undertaken with the objective to accelerate electronic structure and electron scattering calculations in which a mixed Gaussian and plane-wave basis set is used. This article presents an efficient way for evaluation of Coulomb integrals of the type (k1 (1)k2 (1)\|g1 (2)g2 (2)) and their derivatives with respect to nuclear coordinates by means of density fitting. Symbols k1 andk2 stand for plane-wave functions and g1 and g2 for gaussians. The study was undertaken with the objective to accelerate electronic structure and electron scattering calculations in which a mixed Gaussian and plane-wave basis set is used. (en)
Title	Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis (en) Derivace Coulombických integrálů metodou „denstity fitting“ v ab initio výpočtech při použití smíšených bazí gaussiánů a planárních vln (cs)
skos:prefLabel	Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis (en) Derivace Coulombických integrálů metodou „denstity fitting“ v ab initio výpočtech při použití smíšených bazí gaussiánů a planárních vln (cs)
skos:notation	RIV/61388955:_____/09:00323087!RIV09-AV0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(1ET400400413), P(GA202/08/0631), P(GA203/07/0070), P(IAA100400501), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	620
http://linked.open...vai/riv/dodaniDat	2009
http://linked.open...aciTvurceVysledku	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	309455
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/09:00323087
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Derivatives of Coulomb integrals; mixed Gaussian and plane-wave basis sets; electron scattering; computer time saving (en)
http://linked.open.../riv/klicoveSlovo	electron scattering Derivatives of Coulomb integrals computer time saving mixed Gaussian and plane-wave basis sets
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[FACD2E2A0D40]
http://linked.open...i/riv/nazevZdroje	International Journal of Quantum Chemistry
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	1 (xsd:int)
http://linked.open...vavai/riv/projekt	Development of a program environment for mathematic simulations and predictions in catalysis and electrocatalysis Computer-aided implementation of multireference coupled cluster methods dynamics of excited molecular systems Modelling of the electron energy loss spectra of molecules adsorbed on surfaces by use of the DMR method
http://linked.open...UplatneniVysledku	2009
http://linked.open...v/svazekPeriodika	109
http://linked.open...iv/tvurceVysledku	Čársky, Petr
http://linked.open...ain/vavai/riv/wos	000264573900007
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0020-7608
number of pages	6 (xsd:int)
is http://linked.open...avai/riv/vysledek of	Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis

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