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Creators/Authors contains: "Yao, Yi"

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  1. ; ; ; ; ; (, ACM)
    Free, publicly-accessible full text available November 3, 2026
  2. ; ; ; ; ; ; (, Journal of Map & Geography Libraries)
    Free, publicly-accessible full text available November 20, 2026
  3. ; ; ; ; ; ; ; (, Scripta materialia)
    Free, publicly-accessible full text available August 27, 2026
  4. ; ; ; ; (, Springer Nature Switzerland)
    Free, publicly-accessible full text available September 15, 2026
  5. ; ; ; ; ; ; ; ; ; ; et al (, Nature Communications)
    Free, publicly-accessible full text available December 1, 2026
  6. ; ; ; ; ; ; (, npj Materials Degradation)
  7. ; ; ; ; ; ; ; ; (, International Journal of Applied Earth Observation and Geoinformation)
    Free, publicly-accessible full text available February 1, 2026
  8. ; ; ; ; ; ; (, Acta Materialia)
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  9. ; ; (, Communications in Mathematical Physics)
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  10. ; ; ; ; ; (, The Journal of Chemical Physics)
    The plane-wave pseudopotential (PW-PP) formalism is widely used for the first-principles electronic structure calculation of extended periodic systems. The PW-PP approach has also been adapted for real-time time-dependent density functional theory (RT-TDDFT) to investigate time-dependent electronic dynamical phenomena. In this work, we detail recent advances in the PW-PP formalism for RT-TDDFT, particularly how maximally localized Wannier functions (MLWFs) are used to accelerate simulations using the exact exchange. We also discuss several related developments, including an anti-Hermitian correction for the time-dependent MLWFs (TD-MLWFs) when a time-dependent electric field is applied, the refinement procedure for TD-MLWFs, comparison of the velocity and length gauge approaches for applying an electric field, and elimination of long-range electrostatic interaction, as well as usage of a complex absorbing potential for modeling isolated systems when using the PW-PP formalism. 
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