TDDFT with the local density approximation reproduces charge migration from HOMO ionization if involved states are well described, but introduces artificial ultrafast dynamics for ionization of lower orbitals.
The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations
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Real-time simulation of charge migration within the time-dependent Kohn-Sham DFT
TDDFT with the local density approximation reproduces charge migration from HOMO ionization if involved states are well described, but introduces artificial ultrafast dynamics for ionization of lower orbitals.