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5 papers · 1 filter
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…
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…
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…