title: Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity.
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.
authors.forename: Yajiang
authors.initials: Y
authors.lastname: Hao
authors.forename: Ludger
authors.initials: L
authors.lastname: Inhester
authors.forename: Kota
authors.initials: K
authors.lastname: Hanasaki
authors.forename: Sang-Kil
authors.initials: SK
authors.lastname: Son
authors.forename: Robin
authors.initials: R
authors.lastname: Santra