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NTIS 바로가기Comptes rendus. Physique, v.10 no.6, 2009년, pp.548 - 559
Rehr, John J. (Corresponding author.) , Kas, Joshua J. (Department of Physics, University of Washington, Seattle, WA 98195-1560, USA) , Prange, Micah P. (Department of Physics, University of Washington, Seattle, WA 98195-1560, USA) , Sorini, Adam P. (Department of Physics, University of Washington, Seattle, WA 98195-1560, USA) , Takimoto, Yoshinari (Department of Physics, University of Washington, Seattle, WA 98195-1560, USA) , Vila, Fernando (Department of Physics, University of Washington, Seattle, WA 98195-1560, USA)
AbstractThere has been dramatic progress in recent years both in the calculation and interpretation of various x-ray spectroscopies. However, current theoretical calculations often use a number of simplified models to account for many-body effects, in lieu of first principles calculations. In an eff...
RésuméCes dernières année ont vu des progrès spectaculaires tant dans le calcul que dans l'interprétation des différentes spectroscopies de rayons X. Cependant, pour tenir compte des effets à N corps, les calculs théoriques actuels utilisent souvent un certain nombre de modèles simplifiés, plutôt que les principes fondamentaux. Pour tenter de surmonter ces limitations, nous décrivons dans cet article plusieurs avancées récentes dans le domaine de la théorie et des codes informatiques, qui ouvrent la perspective de calculs sans paramètres incluant les effets dominants à N corps. Ces avances sont basées sur des calculs ab initio de la réponse diélectrique et vibrationelle d'un système. Des calculs de la fonction diélectrique sur une large gamme d'énergie fournissent, en fonction du système, les self-énergies et les libres parcours moyens, ainsi que les pertes intrinsèques dues aux excitations à plusieurs électrons. Des calculs de la matrice dynamique donnent l'amortissement vibrationel en fonction des facteurs de Debye–Waller à diffusion multiple. Nos méthodes ab initio pour la détermination des effets à N corps ont conduit à de nouveaux codes, améliorés et largement applicables, pour la spectroscopie des rayons X et des électrons. Pour citer cet article : J.J. Rehr et al., C. R. Physique 10 (2009).
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