7.7k citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- City University of New YorkUS288 papers
- The Graduate Center, CUNYUS113 papers
- American Museum of Natural HistoryUS71 papers
- Kirtland Air Force BaseUS50 papers
- Donostia International Physics CenterES44 papers
- U.S. Air Force Research Laboratory Space Vehicles Directorate33 papers
- Slovak Academy of SciencesSK29 papers
- California Institute of TechnologyUS24 papers
- University of New MexicoUS21 papers
- Columbia UniversityUS20 papers
- Université de MontréalCA19 papers
- University of California San DiegoUS18 papers
25 papers · 1 filter
Exact Potential Energy Surface for Molecules in Cavities
Lionel Lacombe, Norah M. Hoffmann, Neepa T. Maitra
We find and analyze the exact time-dependent potential energy surface driving the proton motion for a model of cavity-induced suppression of proton-coupled electron-transfer. We sh…
On the Numerical Solution of the Exact Factorization Equations
Graeme H. Gossel, Lionel Lacombe, Neepa T. Maitra
The exact factorization (EF) approach to coupled electron-ion dynamics recasts the time-dependent molecular Schrödinger equation as two coupled equations, one for the nuclear wavef…
Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
Johanna I. Fuks, Lionel Lacombe, Soeren E. B. Nielsen +1
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting…
Electron Scattering in Time-Dependent Density Functional Theory
Lionel Lacombe, Yasumitsu Suzuki, Kazuyuki Watanabe +1
It was recently shown [Y. Suzuki, L. Lacombe, K. Watanabe, and N. T. Maitra, Phys. Rev. Lett. 119, 263401 (2017)] that peak and valley structures in the exact exchange-correlation…
Exact time-dependent exchange-correlation potential in electron scattering processes
Yasumitsu Suzuki, Lionel Lacombe, Kazuyuki Watanabe +1
We identify peak and valley structures in the exact exchange-correlation potential of time-dependent density functional theory that are crucial for time-resolved electron scatterin…
Charge-Transfer in Time-Dependent Density Functional Theory
Neepa T. Maitra
Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and bio-chemistry. In many applications the size of the systems involved calls for time-de…
Studies of Spuriously Shifting Resonances in Time-dependent Density Functional Theory
Kai Luo, Johanna I. Fuks, Neepa T. Maitra
Adiabatic approximations in time-dependent density functional theory (TDDFT) will in general yield unphysical time-dependent shifts in the resonance positions of a system driven fa…
Time-Dependent Density Functional Theory Beyond Kohn-Sham Slater Determinants
Johanna I. Fuks, Soeren E. B. Nielsen, Michael Ruggenthaler +1
When running time-dependent density functional theory (TDDFT) calculations for real-time simulations of non-equilibrium dynamics, the user has a choice of initial Kohn-Sham state,…
Density-Matrix Propagation Driven by Semiclassical Correlation
Peter Elliott, Neepa T. Maitra
Methods based on propagation of the one-body reduced density-matrix hold much promise for the simulation of correlated many-electron dynamics far from equilibrium, but difficulties…
Exact Maps in Density Functional Theory for Lattice Models
Tanja Dimitrov, Heiko Appel, Johanna I. Fuks +1
In the present work, we employ exact diagonalization for model systems on a real-space lattice to explicitly construct the exact density-to-potential and for the first time the exa…
Time-resolved spectroscopy in time dependent density functional theory: An exact condition
Johanna I. Fuks, Kai Luo, Ernesto D. Sandoval +1
A fundamental property of a quantum system driven by an external field is that when the field is turned off the positions of its response frequencies are independent of the time at…
The exact forces on classical nuclei in non-adiabatic charge transfer
Federica Agostini, Ali Abedi, Yasumitsu Suzuki +3
The decomposition of electronic and nuclear motion presented in~[A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] yields a time-dependent potential…
Challenging Adiabatic Time-dependent Density Functional Theory with a Hubbard Dimer: The Case of Time-Resolved Long-Range Charge Transfer
Johanna I. Fuks, Neepa T. Maitra
We explore an asymmetric two-fermion Hubbard dimer to test the accuracy of the adiabatic approximation of time-dependent density functional theory in modelling time-resolved charge…
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…
Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential
Peter Elliott, Johanna I. Fuks, Angel Rubio +1
We show that the exact exchange-correlation potential of time-dependent density-functional theory displays dynamical step structures that have a spatially non-local and time non-lo…
Fundamentals of Time-Resolved Charge-Transfer in Time-Dependent Density Functional Theory
Johanna I. Fuks, Peter Elliott, Angel Rubio +1
We show that as an electron transfers between closed-shell molecular fragments at large separation, the exact correlation potential of time-dependent density functional theory grad…
Correlated electron-nuclear dynamics: Exact factorization of the molecular wavefunction
Ali Abedi, Neepa T. Maitra, E. K. U. Gross
It was recently shown [Phys. Rev. Lett. 105, 123002 (2010)] that the complete wavefunction for a system of electrons and nuclei evolving in a time-dependent external potential can…
Electron Correlation via Frozen Gaussian Dynamics
Peter Elliott, Neepa T. Maitra
We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting e…
Perspectives on double-excitations in TDDFT
Peter Elliott, Sharma Goldson, Chris Canahui +1
The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for…
Charge-transfer in time-dependent density-functional theory via spin-symmetry-breaking
Johanna I. Fuks, Angel Rubio, Neepa T. Maitra
Long-range charge-transfer excitations pose a major challenge for time-dependent density functional approximations. We show that spin-symmetry-breaking offers a simple solution for…
Semiclassical Electron Correlation in Density-Matrix Time-Propagation
A. K. Rajam, I. Raczkowska, N. T. Maitra
Lack of memory (locality in time) is a major limitation of almost all present time-dependent density functional approximations. By using semiclassical dynamics to compute correlati…