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physics.chem-ph2018★ 28 cited
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…
physics.chem-ph2016★ 27 cited
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,…