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

[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