Massively-Parallel Real-Time TDDFT Simulations of Electronic Stopping in Solvated DNA under Proton Irradiation

ORAL

Abstract

We discuss massively-parallel real-time, time-dependent density functional theory (RT-TDDFT) simulations for investigating electronic stopping in DNA solvated in water. We have developed RT-TDDFT capabilities within the Qbox/Qb@ll code, based on a planewave-pseudopotential formalism [1], which is applied to study the electronic excitation dynamics of solvated DNA under proton irradiation. In electronic stopping processes, massive electronic excitations are produced by fast energetic charged particles like protons. Electronic stopping is central to DNA damage by ion irradiation, which is central to ion beam cancer therapy. We discuss the scalable implementation and performance of the RT-TDDFT simulations and recent results for solvated DNA, a system which includes more than 13,000 electrons.

1. A. Schleife, E. Draeger, V. Anisimov, A. Correa, and Y. Kanai. Computing in Science & Engineering, 16, 54 (2014).

*This work was financially supported by the NSF under Awards No. CHE-1565714/OAC-1740204. Computer time was provided by the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program This research used resources of the Argonne Leadership Computing Facility (ALCF), which is a DOE Office of Science User Facility supported under Contract No. DE-AC02-06CH11357.

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Presenters

  • Dillon C Yost

    • Univ of NC - Chapel Hill

Authors

  • Dillon C Yost

    • Univ of NC - Chapel Hill

  • Yi Yao

    • Univ of NC - Chapel Hill
    • Department of Chemistry, University of North Carolina at Chapel Hill

  • Chris Shepard

    • Univ of NC - Chapel Hill

  • Yosuke Kanai

    • Univ of NC - Chapel Hill
    • Department of Chemistry, University of North Carolina at Chapel Hill
    • University of North Carolina at Chapel Hill