Computational methods for photoionization of H2 molecules: a comparative study
Hakon Volkmann, Jannis Schürmann, Alejandro Saenz
Abstract
Single-photon ionization cross sections of molecular hydrogen in the electric dipole limit have been computed. Both time-dependent and -independent approaches within the clamped-nuclei approximation at equilibrium internuclear distance are employed, featuring the explicit time-propagation of the time-dependent Schrödinger equation and newly implemented multi-channel configuration-interaction free-boundary as well as complex-scaling methods using an explicitly correlated geminal basis set. The found results are compared to both experimental and previously published theoretical results, showing convincing mutual agreement despite their entirely different fundamental formulations. The novel CI-based approach demonstrates fast and controllable convergence while being able to provide full channel-resolved information.
Create a lesson
Related papers
A quantum oracle separation between QMA(2) and QMA
John Bostanci, Sabee Grewal, Jonas Haferkamp et al.
Exponential speedup of polarization stabilization for long distance DWDM quantum networks
Jinyi Du, En Teng Lim, Xingjian Zhang et al.
Model-level synthetic-flux control of hyperchaos order and matched-resource sensing in dissipative optomechanics
Stella Rolande Mbokop Tchounda, Carolle Tchodimou, Philippe Djorwe et al.
Variational preparation of thermofield double states for SYK models via multi-angle QAOA: sequential angle pruning for circuit reduction
Haji Muhammad Husnain Ashfaq, Moongul Byun, Keun-Young Kim
Phonon-limited detection thresholds for genetically encoded fluorescent-protein spin-qubit relaxometry of neural radicals
Parul Raghuvanshi, Sagnik Ganguly, Sharika E et al.
Conditional validity of quantum event classifiers under collider systematics and quantum estimation uncertainty
Roberto Fernández-Barrios, Iker Pastor-López, Asier González-Santocildes et al.