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

Structural Dynamics
Yajiang HaoRobin Santra

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.

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Citations

Feb 28, 2017·Journal of Chemical Theory and Computation·Inés CorralFernando Martín
Jun 24, 2017·Physical Chemistry Chemical Physics : PCCP·H I B BanksA Emmanouilidou
Jul 23, 2019·Physical Chemistry Chemical Physics : PCCP·Sadia BariMichael Martins
Feb 3, 2019·The Journal of Chemical Physics·Caroline ArnoldRobin Santra
Jan 3, 2019·The Journal of Chemical Physics·Kota HanasakiHirohiko Kono
Feb 24, 2020·The Journal of Chemical Physics·Gilbert Grell, Sergey I Bokarev
Feb 13, 2021·Faraday Discussions·Phay J HoLinda Young
Oct 8, 2019·The Journal of Physical Chemistry Letters·Ludger InhesterThomas J A Wolf
Feb 15, 2018·The Journal of Physical Chemistry Letters·Ludger InhesterStacey L Sorensen
Sep 4, 2021·Journal of Synchrotron Radiation·Kajwal Kumar PatraNicusor Timneanu

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Methods Mentioned

BETA
x-ray crystallography

Software Mentioned

xmolecule
xatom
XFEL
EMSL Basis Set Library

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