Time-dependent density functional theory beyond Kohn-Sham Slater determinants.

  title={Time-dependent density functional theory beyond Kohn-Sham Slater determinants.},
  author={Johanna I Fuks and S{\o}ren E B Nielsen and Michael Ruggenthaler and Neepa T. Maitra},
  journal={Physical chemistry chemical physics : PCCP},
  volume={18 31},
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, and typically a Slater determinant is used. We explore the impact of this choice on the exchange-correlation potential when the physical system begins in a 50 : 50 superposition of the ground and first-excited state of the system. We investigate the possibility of judiciously choosing a Kohn-Sham initial state that… 
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