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Continuum Electronic States: The Tiresia Code

Decleva P.
•
Stener M.
•
Toffoli D.
2022
  • journal article

Periodico
MOLECULES
Abstract
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.
DOI
10.3390/molecules27062026
WOS
WOS:000774249500001
Archivio
https://hdl.handle.net/11368/3030766
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85127284604
https://www.mdpi.com/1420-3049/27/6/2026
Diritti
open access
license:creative commons
license uri:http://creativecommons.org/licenses/by/4.0/
FVG url
https://arts.units.it/bitstream/11368/3030766/1/molecules-27-02026.pdf
Soggetti
  • molecular photoioniza...

  • electronic continuum ...

  • theoretical chemistry...

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