منابع مشابه
Ab initio calculation of inelastic scattering.
Nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules are calculated directly from ab initio electronic wavefunctions. The approach exploits analytical integrals of Gaussian-type functions over the scattering operator, which leads to accurate and efficient calculations. The results are validated by comparison to analytical cross...
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We present a new theoretical approach to attosecond laser-assisted photoand Compton ionization. Attosecond x-ray absorption and scattering are described by Ŝ (1,2)-matrices, which are coherent superpositions of ‘monochromatic’ Ŝ(1,2)-matrices in a laser-modified Furry representation. Besides refining the existing theory of the soft x-ray photoelectron attosecond streak camera and spectral phase...
متن کاملResolution of ab initio shapes determined from small-angle scattering
Spatial resolution is an important characteristic of structural models, and the authors of structures determined by X-ray crystallography or electron cryo-microscopy always provide the resolution upon publication and deposition. Small-angle scattering of X-rays or neutrons (SAS) has recently become a mainstream structural method providing the overall three-dimensional structures of proteins, nu...
متن کاملUniqueness of ab initio shape determination in small-angle scattering
Scattering patterns from geometrical bodies with different shapes and anisometry (solid and hollow spheres, cylinders, prisms) are computed and the shapes are reconstructed ab initio using envelope function and bead modelling methods. A procedure is described to analyze multiple solutions provided by bead modeling methods and to estimate stability and reliability of the shape reconstruction. It...
متن کاملAb initio theory of the scattering-independent anomalous Hall effect.
We report on first-principles calculations of the side-jump contribution to the anomalous Hall conductivity (AHC) directly from the electronic structure of a perfect crystal. We implemented our approach for a short-range scattering disorder model within the density functional theory and computed the full scattering-independent AHC in elemental bcc Fe, hcp Co, fcc Ni, and L1(0) FePd and FePt all...
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ژورنال
عنوان ژورنال: Nature
سال: 2015
ISSN: 0028-0836,1476-4687
DOI: 10.1038/nature16067