About: Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions

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About: Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions Goto Sponge NotDistinct Permalink

An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	We explore an implementation of correlation-polarization interactions for electron scattering by polyatomic molecules. The short-range correlation is approximated by local and nonlocal density functional theory (DFT) models commonly used in quantum chemistry and solid-state physics. The long-range polarization is represented by general full tensor components. Furthermore, we propose a robust and stable technique to calculate momentum-space matrix elements of such a composite potential. The quality of several selected DFT potentials is tested by elastic scattering calculations for a class of small hydrocarbon molecules represented by propane and cyclopropane. We explore an implementation of correlation-polarization interactions for electron scattering by polyatomic molecules. The short-range correlation is approximated by local and nonlocal density functional theory (DFT) models commonly used in quantum chemistry and solid-state physics. The long-range polarization is represented by general full tensor components. Furthermore, we propose a robust and stable technique to calculate momentum-space matrix elements of such a composite potential. The quality of several selected DFT potentials is tested by elastic scattering calculations for a class of small hydrocarbon molecules represented by propane and cyclopropane. (en)
Title	Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions (en)
skos:prefLabel	Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation-polarization interactions (en)
skos:notation	RIV/61388955:_____/10:00437212!RIV15-GA0-61388955
http://linked.open...avai/riv/aktivita	P Z
http://linked.open...avai/riv/aktivity	P(GA202/08/0631), P(KJB400400803), P(OC09079), P(OC10046), Z(AV0Z40400503)
http://linked.open...iv/cisloPeriodika	17
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	Čurík, Roman
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	293131
http://linked.open...ai/riv/idVysledku	RIV/61388955:_____/10:00437212
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Ab initio calculations; Commonly used; DFT potential (en)
http://linked.open.../riv/klicoveSlovo	Commonly used DFT potential Ab initio calculations
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[D0026C40BDBF]
http://linked.open...i/riv/nazevZdroje	Journal of Physics B-Atomic Molecular and Optical Physics
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	2 (xsd:int)
http://linked.open...vavai/riv/projekt	Theory of electron scattering for chemical lithography Modelling of the electron energy loss spectra of molecules adsorbed on surfaces by use of the DMR method Astrochemistry Inelastic collisions of molecules with cold electrons
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	43
http://linked.open...iv/tvurceVysledku	Šulc, M. Čurík, Roman
http://linked.open...ain/vavai/riv/wos	000281530200007
http://linked.open...n/vavai/riv/zamer	Struktura, reaktivita a dynamika molekulárních a biomolekulárních systémů: teorie, experiment, aplikace
issn	0953-4075
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1088/0953-4075/43/17/175205

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