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- City University of New YorkUS288 papers
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7 papers · 1 filter
The time-dependent exchange-correlation functional for a Hubbard dimer: quantifying non-adiabatic effect
Johanna I. Fuks, Mehdi Farzanehpour, Ilya V. Tokatly +3
We address and quantify the role of non-adiabaticity ("memory effects") in the exchange-correlation (xc) functional of time-dependent density functional theory (TDDFT) for describi…
Electronic structure via potential functional approximations
Attila Cangi, Donghyung Lee, Peter Elliott +2
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-…
Exact factorization of the time-dependent electron-nuclear wavefunction
Ali Abedi, Neepa T. Maitra, E. K. U. Gross
We present an exact decomposition of the complete wavefunction for a system of nuclei and electrons evolving in a time-dependent external potential. We derive formally exact equati…
Comment on "Critique of the foundations of time-dependent density functional theory" [Phys. Rev.A. 75, 022513 (2007)]
Neepa T. Maitra, Kieron Burke, Robert van Leeuwen
A recent paper (Phys. Rev A. 75, 022513 (2007), arXiv:cond-mat/0602020) challenges exact time-dependent density functional theory (TDDFT) on several grounds. We explain why these c…
Investigating interaction-induced chaos using time-dependent density functional theory
Adam Wasserman, Neepa T. Maitra, Eric J. Heller
Systems whose underlying classical dynamics are chaotic exhibit signatures of the chaos in their quantum mechanics. We investigate the possibility of using time-dependent density f…
Long-range excitations in time-dependent density functional theory
Neepa T. Maitra, David G. Tempel
Adiabatic time-dependent density functional theory fails for excitations of a heteroatomic molecule composed of two open-shell fragments at large separation. Strong frequency-depen…