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Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity
Yajiang Hao, Ludger Inhester, Kota Hanasaki, Sang-Kil Son, and Robin Santra
Struct. Dyn. 2, 041707 (2015) [special issue on biology with x-ray lasers 2] [BibTeX] [pdf] doi:10.1063/1.4919794
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. Tags: CO,
H2O,
core-hole states,
SCH,
DCH,
XMOLECULE,
XFEL,
CFEL,
DESY
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