Massively-Parallel Real-time TDDFT using Plane-wave Pseudopotential Formulation: Application to Studying Electronic Excitation in Solvated DNA.

ORAL

Abstract

We discuss the real-time propagation approach to time-dependent density functional theory (RT-TDDFT) in the planewave pseudopotential formulation for simulating electronic excitation and dynamics in complex systems. In particular, our implementation in Qb@ll code is discussed, and we present its application to studying non-equilibrium energy transfer excitation in solvated DNA under ion irradiation. We will discuss how propagating maximally-localized Wannier functions (MLWFs) can provide key insights at the molecular level. We further discuss how hybrid DFT functionals can be implemented efficiently using the time-dependent MLWFs.

*An award of 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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Publication: Shepard, C., R. Zhou, D.C. Yost, Y. Yao, and Y. Kanai, Simulating electronic excitation and dynamics with real-time propagation approach to TDDFT within plane-wave pseudopotential formulation. The Journal of Chemical Physics, 155, 10 (2021).

Presenters

  • Chris C Shepard

    • University of North Carolina at Chapel Hill

Authors

  • Chris C Shepard

    • University of North Carolina at Chapel Hill

  • Ruiyi Zhou

    • UNC Chapel Hill
    • University of North Carolina at Chapel Hill

  • Dillon C Yost

    • Massachusetts Institute of Technology MIT

  • Yi Yao

    • Duke University

  • Yosuke Kanai

    • UNC Chapel Hill
    • University of North Carolina at Chapel Hill