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We develop a first-principles approach for the treatment of vibronicinteractions in solids that overcomes the main limitations of state-of-the-artelectron-phonon coupling formalisms. In particular, anharmonic effects in thenuclear dynamics are accounted to all orders via ab initio molecular dynamicssimulations. This non-perturbative, self-consistent approach evaluates theresponse of the wave functions along the computed anharmonic trajectory; thusit fully considers the coupling between nuclear and electronic degrees offreedom. We validate and demonstrate the merits of the concept by calculatingtemperature-dependent, momentum-resolved spectral functions for silicon and thecubic perovskite SrTiO3, a strongly anharmonic material featuring soft modes.In the latter case, our approach reveals that anharmonicity and higher-ordervibronic couplings contribute substantially to the electronic-structure atfinite-temperatures, noticeably affecting band gaps and effective masses, andhence macroscopic properties such as transport coefficients.

Fully Anharmonic, Non-Perturbative Theory of Vibronically Renormalized Electronic Band Structures