Merging quantum chemistry packages with B-splines for the multichannel scattering problem
Entity
UAM. Departamento de QuímicaPublisher
Institute of Physics PublishingDate
2015-09-07Citation
10.1088/1742-6596/635/9/092013
Journal of Physics: Conference Series
ISSN
1742-6588 (Print); 1762-6596 (Online)DOI
10.1088/1742-6596/635/9/092013Editor's Version
http://dx.doi.org/10.1088/1742-6596/635/9/092013Subjects
Atoms; Impact ionization; Interpolation; Quantum theory; QuímicaRights
© Published under licence by IOP Publishing Ltd.Abstract
To study the photoionization of polyelectronic systems by attosecond pulses, we take advantage of existing quantum chemistry packages for the description of correlated electronic states, and of hybrid Gaussian- B-splines basis for the representation of continuum orbitals. In our approach, a short-range region, which can host all the interacting electrons and is described by commercial packages, is matched to a long-range region which describes single-ionization states in terms of a close-coupling expansion. We validate this approach showing multichannel ionization results for He
Files in this item
Google Scholar:Marante, Carlos
-
González, Jesús B.
-
Corral, Inés
-
Klinker, Markus
-
Argenti, Luca
-
Martín, Fernando Javier
This item appears in the following Collection(s)
Related items
Showing items related by title, author, creator and subject.