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.
Sinha-Roy , author X
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2026 1verdicts
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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.