Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems

Autor: Markus Klinker, Inés Corral, Jesús González-Vázquez, Luca Argenti, Fernando Martín, Carlos Marante

Publikováno v: Journal of chemical theory and computation, vol 13, iss 2
Marante, C; Klinker, M; Corral, I; Gonzalez-Vazquez, J; Argenti, L; & Martin, F. (2017). Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems. JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13(2), 499-514. doi: 10.1021/acs.jctc.6b00907. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/6610r644
Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname

The theoretical description of observables in attosecond pump-probe experiments requires a good representation of the system's ionization continuum. For polyelectronic molecules, however, this is still a challenge, due to the complicated short-range

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33f1d2cb9cad4abeb08503e252c40a24
https://doi.org/10.1021/acs.jctc.6b00907

Disentangling Spectral Phases of Interfering Autoionizing States from Attosecond Interferometric Measurements

Autor: A. Camper, Timothy T. Gorman, Markus Klinker, Luca Argenti, Louis F. DiMauro, L. Barreau, Jesús González-Vázquez, Fernando Martín, Pierre Agostini, C. Leon M. Petersson, Pascal Salières, Carlos Marante, Dietrich Kiesewetter

Publikováno v: Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
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Physical Review Letters
Biblos-e Archivo. Repositorio Institucional de la UAM
Physical Review Letters, 2019, 122 (25), ⟨10.1103/PhysRevLett.122.253203⟩
Physical Review Letters, American Physical Society, 2019, 122 (25), ⟨10.1103/PhysRevLett.122.253203⟩

We have determined spectral phases of Ne autoionizing states from extreme ultraviolet and midinfrared attosecond interferometric measurements and ab initio full-electron time-dependent theoretical calculations in an energy interval where several of t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::726e7453a56c97b5f4ea895050f08d8f
http://hdl.handle.net/20.500.12614/1770

Electron Correlation in the Ionization Continuum of Molecules: Photoionization of N-2 in the Vicinity of the Hopfield Series of Autoionizing States

Autor: Fernando Martín, Luca Argenti, Jesús González-Vázquez, Carlos Marante, Markus Klinker

Publikováno v: Klinker, M; Marante, C; Argenti, L; Gonzalez-Vazquez, J; & Martin, F. (2018). Electron Correlation in the Ionization Continuum of Molecules: Photoionization of N-2 in the Vicinity of the Hopfield Series of Autoionizing States. JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9(4), 756-762. doi: 10.1021/acs.jpclett.7b03220. Lawrence Berkeley National Laboratory: Retrieved from: http://www.escholarship.org/uc/item/5kr3h4wk
Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
instname
Biblos-e Archivo. Repositorio Institucional de la UAM
The Journal of Physical Chemistry Letters
The journal of physical chemistry letters, vol 9, iss 4

This document is the unedited Author’s version of a Submitted Work that was subsequently accepted for publication in The Journal of Physical Chemistry Letters, copyright © 2018 American Chemical Society after peer review. To access the final edite

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f53fa49250ca848d12d53e1512299fff
http://www.escholarship.org/uc/item/5kr3h4wk

Photoionization using the xchem approach: Total and partial cross sections of Ne and resonance parameters above the 2s22p5 threshold

Autor: Luca Argenti, Eva Lindroth, Markus Klinker, Tor Kjellsson, Jesús González-Vázquez, Fernando Martín, Carlos Marante

Publikováno v: Physical Review A. 96

The XCHEM approach interfaces well established quantum chemistry packages with scattering numerical methods in order to describe single-ionization processes in atoms and molecules. This should allow one to describe electron correlation in the continu

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::a310e190fe3ebaf287bd3e28b1dd8eca
https://doi.org/10.1103/physreva.96.022507

Merging quantum chemistry packages with B-splines for the multichannel scattering problem

Autor: Inés Corral, Luca Argenti, Fernando Martín, Carlos Marante, Jesús B. González, Markus Klinker

Publikováno v: Repositorio Institucional del Instituto Madrileño de Estudios Avanzados en Nanociencia
Universidad de Alicante (UA)
Biblos-e Archivo. Repositorio Institucional de la UAM
instname

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

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2a8c15eed9bd4ef1ab86c73aef8bf64e
http://hdl.handle.net/20.500.12614/1037