title: Hybrid-Basis Close-Coupling Interface to Quantum Chemistry Packages for the Treatment of Ionization Problems.
abstract: 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 structure of correlated electronic wave functions. Whereas quantum chemistry packages (QCP) implementing sophisticated methods to compute bound electronic molecular states are well-established, comparable tools for the continuum are not widely available yet. To tackle this problem, we have developed a new approach that, by means of a hybrid Gaussian-B-spline basis, interfaces existing QCPs with close-coupling scattering methods. To illustrate the viability of this approach, we report results for the multichannel ionization of the helium atom and of the hydrogen molecule that are in excellent agreement with existing accurate benchmarks. These findings, together with the versatility of QCPs to describe a broad range of chemical systems, indicate that this is a valid approach to study the ionization of polyelectronic systems in which correlation and exchange symmetry play a major role.
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain, EU.
authors.forename: Carlos
authors.initials: C
authors.lastname: Marante
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain, EU.
authors.forename: Markus
authors.initials: M
authors.lastname: Klinker
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain, EU.
authors.forename: Inés
authors.initials: I
authors.lastname: Corral
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain, EU.
authors.forename: Jesús
authors.identifier: http://orcid.org/0000-0003-2204-3549
authors.initials: J
authors.lastname: González-Vázquez
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain, EU.
authors.forename: Luca
authors.initials: L
authors.lastname: Argenti
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid , 28049 Madrid, Spain, EU.|Instituto Madrileño de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia) , Cantoblanco, 28049 Madrid, Spain, EU.|Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid , 28049 Madrid, Spain, EU.
authors.forename: Fernando
authors.initials: F
authors.lastname: Martín