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Critical Role of the Exchange Interaction for the Electronic Structure and Charge-Density-Wave Formation in TiSe_{2}.

We show that the inclusion of screened exchange via hybrid functionals provides a unified description of the electronic and vibrational properties of TiSe_{2}. In contrast to local approximations in density functional theory, the explicit inclusion of exact, nonlocal exchange captures the effects of the electron-electron interaction needed to both separate the Ti-d states from the Se-p states and stabilize the charge-density-wave (CDW) (or low-T) phase through the formation of a p-d hybridized state. We further show that this leads to an enhanced electron-phonon coupling that can drive the transition even if a small gap opens in the high-T phase. Finally, we demonstrate that the hybrid functionals can generate a CDW phase where the electronic bands, the geometry, and the phonon frequencies are in agreement with experiments.