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Article dans une revue

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

Abstract : 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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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, American Institute of Physics, 2016, 145 (11), pp.114104. ⟨10.1063/1.4962908⟩. ⟨hal-01906078⟩

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