Artículo
ASTRA: Transition-density-matrix approach to molecular ionization
Randazzo, Juan Martin
; Marante, Carlos; Chattopadhyay, Siddhartha; Schneider, Barry I.; Olsen, Jeppe; Argenti, Luca
Fecha de publicación:
11/2023
Editorial:
American Physical Society
Revista:
Physical Review Research
ISSN:
2643-1564
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We describe astra (attosecond transitions), a close-coupling approach to molecular ionization that uses many-body transition-density matrices between ionic states with arbitrary spin and symmetry, in combination with hybrid integrals between Gaussian and numerical orbitals, to efficiently evaluate photoionization observables. Within the transition-density-matrix approach, the evaluation of interchannel coupling is exact and does not depend on the size of the configuration-interaction space of the ions. Thanks to these two crucial features, astra opens the way to studying highly correlated and comparatively large targets at a manageable computational cost. Here, astra is used to predict the parameters of bound and autoionizing states of the boron atom and of the N2 molecule, as well as the total photoionization cross section of boron, the nitrogen molecule (N2), and formaldehyde (H2CO). Our results are in excellent agreement with theoretical and experimental values from the literature.
Palabras clave:
attosecond
,
close coupling
,
molecular
,
ionization
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Articulos(CCT - PATAGONIA NORTE)
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Articulos de CTRO.CIENTIFICO TECNOL.CONICET - PATAGONIA NORTE
Citación
Randazzo, Juan Martin; Marante, Carlos; Chattopadhyay, Siddhartha; Schneider, Barry I.; Olsen, Jeppe; et al.; ASTRA: Transition-density-matrix approach to molecular ionization; American Physical Society; Physical Review Research; 5; 4; 11-2023; 1-25
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