Continuum Electronic States: The Tiresia Code.
electronic continuum states
molecular photoionization
theoretical chemistry
Journal
Molecules (Basel, Switzerland)
ISSN: 1420-3049
Titre abrégé: Molecules
Pays: Switzerland
ID NLM: 100964009
Informations de publication
Date de publication:
21 Mar 2022
21 Mar 2022
Historique:
received:
04
02
2022
accepted:
11
03
2022
entrez:
26
3
2022
pubmed:
27
3
2022
medline:
2
4
2022
Statut:
epublish
Résumé
A multicenter (LCAO) B-spline basis is described in detail, and its capabilities concerning affording convergent solutions for electronic continuum states and wavepacket propagation are presented. It forms the core of the Tiresia code, which implements static-DFT and TDDFT hamiltonians, as well as single channel Dyson-DFT and Dyson-TDDFT descriptions to include correlation in the bound states. Together they afford accurate and computationally efficient descriptions of photoionization properties of complex systems, both in the single photon and strong field environments. A number of examples are provided.
Identifiants
pubmed: 35335385
pii: molecules27062026
doi: 10.3390/molecules27062026
pmc: PMC8951385
pii:
doi:
Types de publication
Journal Article
Multicenter Study
Langues
eng
Sous-ensembles de citation
IM
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