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We present the implementation of an electronic-structure approach dedicatedto ionization dynamics of molecules interacting with x-ray free-electron laser(XFEL) pulses. In our scheme, molecular orbitals for molecular core-hole statesare represented by linear combination of numerical atomic orbitals that aresolutions of corresponding atomic core-hole states. We demonstrate that ourscheme efficiently calculates all possible multiple-hole configurations ofmolecules formed during XFEL pulses. The present method is suitable toinvestigate x-ray multiphoton multiple ionization dynamics and accompanyingnuclear dynamics, providing essential information on the chemical dynamicsrelevant for high-intensity x-ray imaging.

Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity