About: Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and Mean-Field All-Electron Spin-OrbitOperators

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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 (en)
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 (en)
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 (en)
skos:notation	RIV/00216224:14310/00:00002510!RIV/2002/MSM/143102/N
http://linked.open.../vavai/riv/strany	9206
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MSM 143100011)
http://linked.open...iv/cisloPeriodika	38
http://linked.open...vai/riv/dodaniDat	2002
http://linked.open...aciTvurceVysledku	Munzarová, Markéta
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	Masarykova univerzita / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	708229
http://linked.open...ai/riv/idVysledku	RIV/00216224:14310/00:00002510
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Density functional theory, g-tensors, spin-orbit coupling (en)
http://linked.open.../riv/klicoveSlovo	Density functional theory spin-orbit coupling g-tensors
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[727B8700D9E0]
http://linked.open...i/riv/nazevZdroje	The Journal of the American Chemical Society
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...ocetUcastnikuAkce	0 (xsd:int)
http://linked.open...nichUcastnikuAkce	0 (xsd:int)
http://linked.open...UplatneniVysledku	2000
http://linked.open...v/svazekPeriodika	122
http://linked.open...iv/tvurceVysledku	Munzarová, Markéta Vaara, Juha Kaupp, Martin Malkin, Vladimir G. Malkina, Olga L. Schimmelpfennig, Bernd
http://linked.open...n/vavai/riv/zamer	http://linked.opendata.cz/resource/domain/vavai/zamer/MSM%20143100011
issn	0002-7863
number of pages	13 (xsd:int)
http://localhost/t...ganizacniJednotka	14310

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