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Electronic Non-adiabatic Dynamics in Enhanced Ionization of Isotopologues of H from the Exact Factorization Perspective
E. Khosravi, A. Abedi, A. Rubio +1
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H can have large contributions arising from dynamical electron-nuclea…
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…