Large-scale atomistic calculations of clusters in intense x-ray pulses

Ho, Phay J.; Knight, Chris

doi:10.1088/1361-6455/aa69e6

Title: Large-scale atomistic calculations of clusters in intense x-ray pulses

Journal Article · Fri Apr 28 00:00:00 EDT 2017 · Journal of Physics. B, Atomic, Molecular and Optical Physics

DOI:https://doi.org/10.1088/1361-6455/aa69e6· OSTI ID:1374543

Ho, Phay J. ^[1]; Knight, Chris ^[1]

Argonne National Lab. (ANL), Argonne, IL (United States)

Here, we present the methodology of our recently developed Monte-Carlo/ Molecular-Dynamics method for studying the fundamental ultrafast dynamics induced by high-fluence, high-intensity x-ray free electron laser (XFEL) pulses in clusters. The quantum nature of the initiating ionization process is accounted for by a Monte Carlo method to calculate probabilities of electronic transitions, including photo absorption, inner-shell relaxation, photon scattering, electron collision and recombination dynamics, and thus track the transient electronic configurations explicitly. The freed electrons and ions are followed by classical particle trajectories using a molecular dynamics algorithm. These calculations reveal the surprising role of electron-ion recombination processes that lead to the development of nonuniform spatial charge density profiles in x-ray excited clusters over femtosecond timescales. In the high-intensity limit, it is important to include the recombination dynamics in the calculated scattering response even for a 2- fs pulse. We also demonstrate that our numerical codes and algorithms can make e!cient use of the computational power of massively parallel supercomputers to investigate the intense-field dynamics in systems with increasing complexity and size at the ultrafast timescale and in non-linear x-ray interaction regimes. In particular, picosecond trajectories of XFEL clusters with attosecond time resolution containing millions of particles can be e!ciently computed on upwards of 262,144 processes.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1374543

Journal Information:: Journal of Physics. B, Atomic, Molecular and Optical Physics, Vol. 50, Issue 10; ISSN 0953-4075

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 15 works

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The DREAM Endstation at the Linac Coherent Light Source

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Terawatt attosecond x-ray source driven by a plasma accelerator

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Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
light matter interaction
x-ray free-electron laser
multi-photon ionization and excitation
laser cluster interaction
high-performance computing