This HTML5 document contains 45 embedded RDF statements represented using HTML+Microdata notation.

The embedded RDF content will be recognized by any processor of HTML5 Microdata.

Namespace Prefixes

PrefixIRI
dctermshttp://purl.org/dc/terms/
n15http://localhost/temp/predkladatel/
n11http://linked.opendata.cz/resource/domain/vavai/riv/tvurce/
n14http://linked.opendata.cz/ontology/domain/vavai/
n12http://linked.opendata.cz/resource/domain/vavai/vysledek/RIV%2F00216224%3A14310%2F00%3A00002510%21RIV%2F2002%2FMSM%2F143102%2FN/
n9http://linked.opendata.cz/resource/domain/vavai/zamer/
shttp://schema.org/
skoshttp://www.w3.org/2004/02/skos/core#
n3http://linked.opendata.cz/ontology/domain/vavai/riv/
n2http://linked.opendata.cz/resource/domain/vavai/vysledek/
rdfhttp://www.w3.org/1999/02/22-rdf-syntax-ns#
n5http://linked.opendata.cz/ontology/domain/vavai/riv/klicoveSlovo/
n17http://linked.opendata.cz/ontology/domain/vavai/riv/duvernostUdaju/
xsdhhttp://www.w3.org/2001/XMLSchema#
n18http://linked.opendata.cz/ontology/domain/vavai/riv/aktivita/
n10http://linked.opendata.cz/ontology/domain/vavai/riv/jazykVysledku/
n6http://linked.opendata.cz/ontology/domain/vavai/riv/druhVysledku/
n4http://linked.opendata.cz/ontology/domain/vavai/riv/obor/
n16http://reference.data.gov.uk/id/gregorian-year/

Statements

Subject Item
n2:RIV%2F00216224%3A14310%2F00%3A00002510%21RIV%2F2002%2FMSM%2F143102%2FN
rdf:type
skos:Concept n14:Vysledek
dcterms:description
Modern density-functional methods for the calculation of electronic g-tensors have been implemented within the framework of the deMon code. All relevant perturbation operators are included. Particular emphasis has been placed on accurate yet efficient treatment of the two-electron spin-orbit terms. At an all-electron level, the computationally inexpensive atomic mean-field approximation is shown to provide spin-orbit contributions in excellent agreement with the results obtained using explicit one- and two-electron spin-orbit integrals. Spin-other-orbit contributions account for up to 25-30% of the two-electron terms and may thus be non-negligible. For systems containing heavy atoms we use a pseudopotential treatment, where quasirelativistic pseudopotentials are included in the Kohn-Sham calculation whereas appropriate spin-orbit pseudopotentials are used in the perturbational treatment of the g-tensors. This approach is shown to provide results in good agreement with the all-electron treatment, at mo Modern density-functional methods for the calculation of electronic g-tensors have been implemented within the framework of the deMon code. All relevant perturbation operators are included. Particular emphasis has been placed on accurate yet efficient treatment of the two-electron spin-orbit terms. At an all-electron level, the computationally inexpensive atomic mean-field approximation is shown to provide spin-orbit contributions in excellent agreement with the results obtained using explicit one- and two-electron spin-orbit integrals. Spin-other-orbit contributions account for up to 25-30% of the two-electron terms and may thus be non-negligible. For systems containing heavy atoms we use a pseudopotential treatment, where quasirelativistic pseudopotentials are included in the Kohn-Sham calculation whereas appropriate spin-orbit pseudopotentials are used in the perturbational treatment of the g-tensors. This approach is shown to provide results in good agreement with the all-electron treatment, at mo
dcterms:title
Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators
skos:prefLabel
Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators
skos:notation
RIV/00216224:14310/00:00002510!RIV/2002/MSM/143102/N
n3:strany
9206
n3:aktivita
n18:Z
n3:aktivity
Z(MSM 143100011)
n3:cisloPeriodika
38
n3:dodaniDat
n16:2002
n3:domaciTvurceVysledku
n11:1962604
n3:druhVysledku
n6:J
n3:duvernostUdaju
n17:S
n3:entitaPredkladatele
n12:predkladatel
n3:idSjednocenehoVysledku
708229
n3:idVysledku
RIV/00216224:14310/00:00002510
n3:jazykVysledku
n10:eng
n3:klicovaSlova
Density functional theory, g-tensors, spin-orbit coupling
n3:klicoveSlovo
n5:g-tensors n5:spin-orbit%20coupling n5:Density%20functional%20theory
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[727B8700D9E0]
n3:nazevZdroje
The Journal of the American Chemical Society
n3:obor
n4:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:pocetUcastnikuAkce
0
n3:pocetZahranicnichUcastnikuAkce
0
n3:rokUplatneniVysledku
n16:2000
n3:svazekPeriodika
122
n3:tvurceVysledku
Malkin, Vladimir G. Schimmelpfennig, Bernd Munzarová, Markéta Vaara, Juha Malkina, Olga L. Kaupp, Martin
n3:zamer
n9:MSM%20143100011
s:issn
0002-7863
s:numberOfPages
13
n15:organizacniJednotka
14310