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Statements

Subject Item
n2:RIV%2F68378271%3A_____%2F13%3A00393066%21RIV14-MSM-68378271
rdf:type
n4:Vysledek skos:Concept
dcterms: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
dcterms: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
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
skos:notation
RIV/68378271:_____/13:00393066!RIV14-MSM-68378271
n4:predkladatel
n14:ico%3A68378271
n3:aktivita
n5:I n5:P
n3:aktivity
I, P(GAP204/10/0952), P(ME09048)
n3:cisloPeriodika
15
n3:dodaniDat
n12:2014
n3:domaciTvurceVysledku
n11:8534020 n11:6777457 n11:3095207
n3:druhVysledku
n19:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n10:predkladatel
n3:idSjednocenehoVysledku
64116
n3:idVysledku
RIV/68378271:_____/13:00393066
n3:jazykVysledku
n18:eng
n3:klicovaSlova
non adiabatic couplings; molecular dynamics; DFT
n3:klicoveSlovo
n7:non%20adiabatic%20couplings n7:DFT n7:molecular%20dynamics
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[CD06EF8A39D1]
n3:nazevZdroje
Journal of Chemical Physics
n3:obor
n15:BM
n3:pocetDomacichTvurcuVysledku
3
n3:pocetTvurcuVysledku
6
n3:projekt
n8:GAP204%2F10%2F0952 n8:ME09048
n3:rokUplatneniVysledku
n12:2013
n3:svazekPeriodika
138
n3:tvurceVysledku
Zobač, Vladimír Abad, E. Lewis, J. P. Ortega, J. Jelínek, Pavel Hapala, Prokop
n3:wos
000317814900009
s:issn
0021-9606
s:numberOfPages
8
n17:doi
10.1063/1.4801511