@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.}
}