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.
Time-dependent local-density approximation in real time
2 Pith papers cite this work. Polarity classification is still indexing.
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physics.chem-ph 2years
2026 2verdicts
UNVERDICTED 2representative citing papers
Rothe's method stabilizes Gaussian wavepacket propagation for quantum dynamics, yielding grid-comparable accuracy for electronic and rovibrational processes including high-harmonic generation using remarkably few functions.
citing papers explorer
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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.
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Rothe's Method for Quantum Dynamics in Atoms and Molecules with Gaussian Wavepackets
Rothe's method stabilizes Gaussian wavepacket propagation for quantum dynamics, yielding grid-comparable accuracy for electronic and rovibrational processes including high-harmonic generation using remarkably few functions.