ASTRA: Transition-density-matrix approach to molecular ionization Article Swipe
J M Randazzo
,
Carlos Marante
,
S. Chattopadhyay
,
Barry I. Schneider
,
Jeppe Olsen
,
Luca Argenti
·
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1103/physrevresearch.5.043115
YOU?
·
· 2023
· Open Access
·
· DOI: https://doi.org/10.1103/physrevresearch.5.043115
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 N_{2} molecule, as well as the total photoionization cross section of boron, the nitrogen molecule (N_{2}), and formaldehyde (H_{2}CO). Our results are in excellent agreement with theoretical and experimental values from the literature.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.1103/physrevresearch.5.043115
- http://link.aps.org/pdf/10.1103/PhysRevResearch.5.043115
- OA Status
- gold
- Cited By
- 12
- References
- 162
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W4388288971
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W4388288971Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.1103/physrevresearch.5.043115Digital Object Identifier
- Title
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ASTRA: Transition-density-matrix approach to molecular ionizationWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2023Year of publication
- Publication date
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2023-11-03Full publication date if available
- Authors
-
J M Randazzo, Carlos Marante, S. Chattopadhyay, Barry I. Schneider, Jeppe Olsen, Luca ArgentiList of authors in order
- Landing page
-
https://doi.org/10.1103/physrevresearch.5.043115Publisher landing page
- PDF URL
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https://link.aps.org/pdf/10.1103/PhysRevResearch.5.043115Direct link to full text PDF
- Open access
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YesWhether a free full text is available
- OA status
-
goldOpen access status per OpenAlex
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https://link.aps.org/pdf/10.1103/PhysRevResearch.5.043115Direct OA link when available
- Concepts
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ASTRA, Ionization, Matrix (chemical analysis), Chemistry, Atomic physics, Materials science, Chemical physics, Physics, Organic chemistry, Ion, Nuclear physics, ChromatographyTop concepts (fields/topics) attached by OpenAlex
- Cited by
-
12Total citation count in OpenAlex
- Citations by year (recent)
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2025: 5, 2024: 5, 2023: 2Per-year citation counts (last 5 years)
- References (count)
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162Number of works referenced by this work
- Related works (count)
-
10Other works algorithmically related by OpenAlex
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