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Calculation of non-adiabatic coupling vectors in a local-orbital basis set
- 1.0393066 - FZÚ 2014 RIV US eng J - Journal Article
Abad, E. - Lewis, J.P. - Zobač, Vladimír - Hapala, Prokop - Jelínek, Pavel - Ortega, J.
Calculation of non-adiabatic coupling vectors in a local-orbital basis set.
Journal of Chemical Physics. Roč. 138, č. 15 (2013), "154106-1"-"154106-8". ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA ČR GAP204/10/0952; GA MŠMT ME09048
Institutional support: RVO:68378271
Keywords : non adiabatic couplings * molecular dynamics * DFT
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 3.122, year: 2013
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
Permanent Link: http://hdl.handle.net/11104/0221818
Number of the records: 1