A joint time-dependent density-functional theory for excited states of electronic systems in solution

Details A joint time-dependent density-functional theory for excited states of electronic systems in solution A joint time-dependent density-functional theory for excited states of electronic systems in solution

2011-04-15

arxiv.org/abs/1104.3175v1

Phys. Rev. B 84, 125143 (2011)

Physics

Condensed Matter

Materials Science

11 pages

Scientific paper

10.1103/PhysRevB.84.125143

We present a novel joint time-dependent density-functional theory for the description of solute-solvent systems in time-dependent external potentials. Starting with the exact quantum-mechanical action functional for both electrons and nuclei, we systematically eliminate solvent degrees of freedom and thus arrive at coarse-grained action functionals which retain the highly accurate \emph{ab initio} description for the solute and are, in principle, exact. This procedure allows us to examine approximations underlying popular embedding theories for excited states. Finally, we introduce a novel approximate action functional for the solute-water system and compute the solvato-chromic shift of the lowest singlet excited state of formaldehyde in aqueous solution, which is in good agreement with experimental findings.

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