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Showing 2012 · physics.chem-phShow all
3 papers · 2 filters
physics.chem-ph2012★ 105 cited
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…
physics.chem-ph2012
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…
physics.chem-ph2012★ 7 cited
Non-adiabatic effects within a single thermally-averaged potential energy surface: Thermal expansion and reaction rates of small molecules
J. L. Alonso, A. Castro, J. Clemente-Gallardo +5
At non-zero temperature and when a system has low-lying excited electronic states, the ground-state Born--Oppenheimer approximation breaks down and the low-lying electronic states…