Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory. - Le Mans Université Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2016

Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory.

Résumé

The determination of the state-resolved physical information within the framework of time-dependent density functional theory has remained a widely open question. We demonstrated the ability to extract the state-resolved probability from the knowledge of only the time-dependent density, which has been used as the basic variable within the time-dependent density functional theory, with the help of state-resolved single-electron capture experiments for collisions of protons on helium in the energy range of 2-100 keV/amu. The present theoretical results for capture into states of H(1s), H(2s), and H(2p) are in good agreement with the most sophisticated experimental results of H + + He(1s 2) system, validating our approach and numerical implementation.
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Dates et versions

hal-01906078 , version 1 (17-12-2018)

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Feng Wang, Yugui Yao, Florent Calvayrac, Feng Zhang. Extraction of state-resolved information from systems with a fractional number of electrons within the framework of time-dependent density functional theory.. Journal of Chemical Physics, 2016, 145 (11), pp.114104. ⟨10.1063/1.4962908⟩. ⟨hal-01906078⟩
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