2010- @DESY

XATOM: all about x-ray atomic physics

XATOM is an integrated toolkit for x-ray atomic physics. It mainly focuses on what are fundamental x-ray-induced atomic processes and how their dynamics evolve during x-ray free electron laser (FEL) pulses. To treat x-ray–atom interactions, we employ a consistent theoretical framework based on nonrelativistic quantum electrodynamics and perturbation theory, within the Hartree-Fock-Slater model. This toolkit can easily handle all possible n-hole electronic configurations of all possible +n charge states of any elements. With XATOM, one can calculate photoionization cross sections, Auger and Coster-Kronig decay rates, fluorescence rates, elastic x-ray scattering cross sections and their dispersion correction, and shake-off branching ratios. With XATOM, the ionization and relaxation dynamics are described by rate equations, which are solved by either direct solver for an N by N matrix or Monte-Carlo solver [5,6] for a huge number of coupled rate equations. After solving rate equations, one can investigate, for example, scattering patterns including electronic radiation damage [1], charge state distribution [2,4,5,6], pathways to reach high charge states [4,5,6], MAD coefficients and wavelength-dependent scattering patterns [3], Compton scattering [7,8], and photoelectron / Auger electron / fluorescence spectra [4,5]. XATOM has been extended to plasma applications [9,10] and to impact ionization calculation [11], and employed for molecular electronic structure and dynamics calculation [12,13]. It has been combined with XMDYN [14,15] for simulating complex systems.

[official webpage] [short manual]

Diagrams of x-ray–atom interaction. P: photoionization, A: Auger (Coster-Kronig) decay, F: fluorescence, SO: shake-off, S: elastic x-ray scattering, and RS: resonant elastic x-ray scattering.

Related Publications
  1. Sang-Kil Son, Linda Young, and Robin Santra, Impact of hollow-atom formation on coherent x-ray scattering at high intensity, Phys. Rev. A 83, 033402 (2011) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1103/PhysRevA.83.033402
  2. Gilles Doumy, C. Roedig, Sang-Kil Son, C. I. Blaga, A. D. DiChiara, Robin Santra, N. Berrah, C. Bostedt, J. D. Bozek, P. H. Bucksbaum, J. P. Cryan, L. Fang, S. Ghimire, J. M. Glownia, M. Hoener, E. P. Kanter, B. Krässig, M. Kuebel, M. Messerschmidt, G. G. Paulus, D. A. Reis, N. Rohringer, L. Young, P. Agostini, and L. F. DiMauro, Nonlinear atomic response to intense ultrashort x rays, Phys. Rev. Lett. 106, 083002 (2011) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1103/PhysRevLett.106.083002
  3. Sang-Kil Son, Henry N. Chapman, and Robin Santra, Multiwavelength anomalous diffraction at high x-ray intensity, Phys. Rev. Lett. 107, 218102 (2011) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1103/PhysRevLett.107.218102
  4. Benedikt Rudek, Sang-Kil Son, Lutz Foucar, Sascha W. Epp, Benjamin Erk, Robert Hartmann, Marcus Adolph, Robert Andritschke, Andrew Aquila, Nora Berrah, Christoph Bostedt, John Bozek, Nicola Coppola, Frank Filsinger, Hubert Gorke, Tais Gorkhover, Heinz Graafsma, Lars Gumprecht, Andreas Hartmann, Günter Hauser, Sven Herrmann, Helmut Hirsemann, Peter Holl, André Hömke, Loic Journel, Christian Kaiser, Nils Kimmel, Faton Krasniqi, Kai-Uwe Kühnel, Michael Matysek, Marc Messerschmidt, Danilo Miesner, Thomas Möller, Robert Moshammer, Kiyonobu Nagaya, Björn Nilsson, Guillaume Potdevin, Daniel Pietschner, Christian Reich, Daniela Rupp, Gerhard Schaller, Ilme Schlichting, Carlo Schmidt, Florian Schopper, Sebastian Schorb, Claus-Dieter Schröter, Joachim Schulz, Marc Simon, Heike Soltau, Lothar Strüder, Kiyoshi Ueda, Georg Weidenspointner, Robin Santra, Joachim Ullrich, Artem Rudenko, and Daniel Rolles, Ultra-efficient ionization of heavy atoms by intense x-ray free-electron laser pulses, Nature Photon. 6, 858–865 (2012) [bib][BibTeX][abstract][abstract][link]doi:10.1038/nphoton.2012.261
  5. Sang-Kil Son and Robin Santra, Monte Carlo calculation of ion, electron, and photon spectra of xenon atoms in x-ray free-electron laser pulses, Phys. Rev. A 85, 063415 (2012) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1103/PhysRevA.85.063415
  6. H. Fukuzawa, Sang-Kil Son, K. Motomura, S. Mondal, K. Nagaya, S. Wada, X. -J. Liu, R. Feifel, T. Tachibana, Y. Ito, M. Kimura, T. Sakai, K. Matsunami, H. Hayashita, J. Kajikawa, P. Johnsson, M. Siano, E. Kukk, B. Rudek, B. Erk, L. Foucar, E. Robert, C. Miron, K. Tono, Y. Inubushi, T. Hatsui, M. Yabashi, M. Yao, R. Santra, and K. Ueda, Deep inner-shell multiphoton ionization by intense x-ray free-electron laser pulses, Phys. Rev. Lett. 110, 173005 (2013) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1103/PhysRevLett.110.173005
  7. Jan Malte Slowik, Sang-Kil Son, Gopal Dixit, Zoltan Jurek, and Robin Santra, Incoherent x-ray scattering in single molecule imaging, New J. Phys. 16, 073042 (2014) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1088/1367-2630/16/7/073042
  8. Sang-Kil Son, Otfried Geffert, and Robin Santra, Compton spectra of atoms at high x-ray intensity, J. Phys. B: At. Mol. Opt. Phys. 50, 064003 (2017) [special issue: emerging leaders] [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1088/1361-6455/aa59cb
  9. Robert Thiele, Sang-Kil Son, Beata Ziaja, and Robin Santra, Effect of screening by external charges on the atomic orbitals and photoinduced processes within the Hartree-Fock-Slater atom, Phys. Rev. A 86, 033411 (2012) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1103/PhysRevA.86.033411
  10. Sang-Kil Son, Robert Thiele, Zoltan Jurek, Beata Ziaja, and Robin Santra, Quantum-mechanical calculation of ionization potential lowering in dense plasmas, Phys. Rev. X 4, 031004 (2014) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1103/PhysRevX.4.031004
  11. John Jasper Bekx, Sang-Kil Son, Robin Santra, and Beata Ziaja, Ab initio calculation of electron-impact-ionization cross sections for ions in exotic electron configurations, Phys. Rev. A 98, 022701 (2018) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1103/PhysRevA.98.022701
  12. Yajiang Hao, Ludger Inhester, Kota Hanasaki, Sang-Kil Son, and Robin Santra, Efficient electronic structure calculation for molecular ionization dynamics at high x-ray intensity, Struct. Dyn. 2, 041707 (2015) [special issue on biology with x-ray lasers 2] [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1063/1.4919794
  13. Ludger Inhester, Kota Hanasaki, Yajiang Hao, Sang-Kil Son, and Robin Santra, X-ray multiphoton ionization dynamics of a water molecule irradiated by an x-ray free-electron laser pulse, Phys. Rev. A 94, 023422 (2016) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1103/PhysRevA.94.023422
  14. Brendan Murphy, Timur Osipov, Zoltan Jurek, Li Fang, Sang-Kil Son, Melanie Mucke, John H.D. Eland, Vitali Zhaunerchyk, Raimund Feifel, Lorenzo Avaldi, Paola Bolognesi, Christoph Bostedt, J. D. Bozek, Jakob Grilj, Markus Guehr, Leszek J. Frasinski, James Glownia, Dang Trinh Ha, Kay Hoffmann, Edwin Kukk, Brian K. McFarland, Catalin Miron, Emily Sistrunk, Richard J. Squibb, Kiyoshi Ueda, Robin Santra, and Nora Berrah, Femtosecond x-ray-induced explosion of C60 at extreme intensity, Nat. Commun. 5, 4281 (2014) [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1038/ncomms5281
  15. Zoltan Jurek, Sang-Kil Son, Beata Ziaja, and Robin Santra, XMDYN and XATOM: versatile simulation tools for quantitative modeling of X-ray free-electron laser induced dynamics of matter, J. Appl. Cryst. 49, 1048–1056 (2016) [special issue on free-electron laser software] [bib][BibTeX][pdf][pdf][abstract][abstract][link]doi:10.1107/S1600576716006014
Oral Presentations
Electronic response to X-ray free-electron laser pulses by Sang-Kil Son
  1. The 3rd CQSE International Workshop on Atomic, Molecular, and Ultrafast Science and Technology (National Taiwan University, Taipei, Taiwan, January 7-8, 2012) [invited talk] [bib][BibTeX][pdf][pdf][slide][slide: 9Mb][abstract][abstract][link][link]
  2. MPC-AS seminar (Max Planck Center for Attosecond Science, POSTECH, Pohang, Korea, November 23, 2012) [oral presentation] [bib][BibTeX][slide][slide: 8Mb][abstract][abstract][link][link]
Poster Presentations
XATOM: an integrated toolkit for X-ray and atomic physics by Sang-Kil Son and Robin Santra
  1. 1st CFEL Symposium 2011 (CFEL, Sylt, Germany, March 18-20, 2011) [poster] [bib][BibTeX][poster][poster: 3Mb][abstract][abstract]
  2. The 17th International Conference on Atomic Processes in Plasmas (Queen's University, Belfast, UK, July 19-22, 2011) [poster] [bib][BibTeX][pdf][pdf][poster][poster: 4Mb][abstract][abstract][link][link]
  3. The 3rd CQSE International Workshop on Atomic, Molecular, and Ultrafast Science and Technology (National Taiwan University, Taipei, Taiwan, January 7-8, 2012) [poster] [bib][BibTeX][poster][poster: 4Mb][abstract][abstract][link][link]
  4. Photoions, Photoionization and Photodetachment (Gordon Research Conference, Galveston, Texas, US, February 12-17, 2012) [poster] [bib][BibTeX][abstract][abstract][link][link]
  5. 3rd CFEL Symposium 2013 (CFEL, Timmendorfer Strand, Germany, October 1-3, 2013) [poster] [bib][BibTeX][poster][poster: 9Mb][abstract][abstract]
  6. The Hamburg Centre for Ultrafast Imaging International Symposium 2013 (CUI, Hamburg, Germany, November 13-15, 2013) [poster] [bib][BibTeX][abstract][abstract][link][link]