Progress in time-dependent density-functional theory.

  title={Progress in time-dependent density-functional theory.},
  author={Mark E. Casida and Miquel Huix-Rotllant},
  journal={Annual review of physical chemistry},
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s is based on the idea that the complicated N-electron wave function can be replaced with the mathematically simpler 1-electron charge density in electronic structure calculations of the ground stationary state. As such, ordinary DFT cannot treat time-dependent (TD) problems nor describe excited electronic states. In 1984, Runge and Gross proved a theorem making TD-DFT formally exact… CONTINUE READING
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  • M Seth, G Mazur, T. Ziegler
  • Theor . Chem . Acc .
  • 2011
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  • 2008
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  • ME Casida, TA Wesołowski
  • Int. J. Quantum Chem
  • 2004
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  • In Density Functional Theory and Its Applications…
  • 2001
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  • JV Ortiz
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  • 1994
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