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Understanding the reactivity and spectroscopy of aqueous solutions at theatomistic level is crucial for the elucidation and design of chemicalprocesses. However, the simulation of these systems requires addressing theformidable challenges of treating the quantum nature of both the electrons andnuclei. Exploiting our recently developed methods that provide acceleration byup to two orders of magnitude, we combine path integral simulations withon-the-fly evaluation of the electronic structure at the hybrid densityfunctional theory level to capture the interplay between nuclear quantumeffects and the electronic surface. Here we show that this combination providesaccurate structure and dynamics, including the full infra-red and Raman spectraof liquid water. This allows us to demonstrate and explain the failings oflower-level density functionals for dynamics and vibrational spectroscopy whenthe nuclei are treated quantum mechanically. These insights thus provide afoundation for the reliable investigation of spectroscopy and reactivity inaqueous environments.

Quantum dynamics and spectroscopy of ab initio liquid water: the interplay of nuclear and electronic quantum effects