About: Calculation of non-adiabatic coupling vectors in a local-orbital basis set

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	In this paper we analyze the calculation of non-adiabatic coupling vectors in a basis set of local orbitals and derive an expression to calculate them in a practical and computationally efficient way. Some examples of the application of this expression using a local-orbital density functional theory approach are presented for a few simple molecules In this paper we analyze the calculation of non-adiabatic coupling vectors in a basis set of local orbitals and derive an expression to calculate them in a practical and computationally efficient way. Some examples of the application of this expression using a local-orbital density functional theory approach are presented for a few simple molecules (en)
Title	Calculation of non-adiabatic coupling vectors in a local-orbital basis set Calculation of non-adiabatic coupling vectors in a local-orbital basis set (en)
skos:prefLabel	Calculation of non-adiabatic coupling vectors in a local-orbital basis set Calculation of non-adiabatic coupling vectors in a local-orbital basis set (en)
skos:notation	RIV/68378271:_____/13:00393066!RIV14-MSM-68378271
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GAP204/10/0952), P(ME09048)
http://linked.open...iv/cisloPeriodika	15
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Jelínek, Pavel Zobač, Vladimír Hapala, Prokop
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	Fyzikální ústav AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	64116
http://linked.open...ai/riv/idVysledku	RIV/68378271:_____/13:00393066
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	non adiabatic couplings; molecular dynamics; DFT (en)
http://linked.open.../riv/klicoveSlovo	non adiabatic couplings DFT molecular dynamics
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[CD06EF8A39D1]
http://linked.open...i/riv/nazevZdroje	Journal of Chemical Physics
http://linked.open...in/vavai/riv/obor	BM
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Using the magic height metal islands (due to QSE) for to reactivity and nanoscale physics Atomic scale study of bimetallic nanostructures on the Si(100) surface
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	138
http://linked.open...iv/tvurceVysledku	Abad, E. Jelínek, Pavel Lewis, J. P. Ortega, J. Zobač, Vladimír Hapala, Prokop
http://linked.open...ain/vavai/riv/wos	000317814900009
issn	0021-9606
number of pages	8 (xsd:int)
http://bibframe.org/vocab/doi	10.1063/1.4801511

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