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4 papers · 2 filters
Charge-Transfer in Time-Dependent Density Functional Theory: Insights from the Asymmetric Hubbard Dimer
J. I. Fuks, N. T. Maitra
We show that an asymmetric two-fermion two-site Hubbard model illustrates the essential features of long-range charge-transfer dynamics in a real-space molecule. We apply a resonan…
Kinetic and potential components of the exact time-dependent correlation potential
Kai Luo, Johanna I. Fuks, Ernesto D. Sandoval +2
The exact exchange-correlation (xc) potential of time-dependent density functional theory has been shown to have striking features. For example, step and peak features are generica…
Reply to "Comment on 'Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction' [J. Chem. Phys. 137, 22A530 (2012) ]''
Ali Abedi, Neepa T. Maitra, E. K. U. Gross
This is a reply to the comment by J. L. Alonso et al. (arXiv:1302.6146; to appear in J. Chem. Phys) on our paper A. Abedi, N. T. Maitra, and E. K. U. Gross, J. Chem. Phys. 137, 22A…
Absence of Dynamical Steps in the Exact Correlation Potential in Linear Response
K. Luo, P. Elliott, N. T. Maitra
Recent work showed that the exact exchange-correlation potential of time-dependent density functional theory generically displays dynamical step structures. These have a spatially…