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BibTeX file of [Hao15] [show it without abstract]

@article{Hao15,
    author={Yajiang Hao and Ludger Inhester and Kota Hanasaki and Sang-Kil Son and Robin Santra},
    title={Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity},
    journal={Struct. Dyn.},
    volume={2},
    pages={041707},
    year={2015},
    keywords={CO; H2O; core-hole states; SCH; DCH; XMOLECULE; XFEL; CFEL; DESY;},
    note={special issue on biology with x-ray lasers 2},
    url={https://doi.org/10.1063/1.4919794},
    doi={10.1063/1.4919794},
    abstract={We present the implementation of an electronic-structure approach dedicated to ionization dynamics of molecules interacting with x-ray free-electron laser (XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole states are represented by linear combination of numerical atomic orbitals that are solutions of corresponding atomic core-hole states. We demonstrate that our scheme efficiently calculates all possible multiple-hole configurations of molecules formed during XFEL pulses. The present method is suitable to investigate x-ray multiphoton multiple ionization dynamics and accompanying nuclear dynamics, providing essential information on the chemical dynamics relevant for high-intensity x-ray imaging.} }

Yajiang Hao, Ludger Inhester, Kota Hanasaki, Sang-Kil Son, and Robin Santra, Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity, Struct. Dyn. 2, 041707 (2015) [special issue on biology with x-ray lasers 2] [pdf][pdf][abstract][abstract][link]doi:10.1063/1.4919794


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