Ab initio Electronic Structure of Liquid Water
© 2016 EPFL - Francesco Ambrosio
EPFL researchers have pinpointed basic electronic levels of liquid water through advanced simulation methods which account for sophisticated electronic effects and nuclear quantum motions.
The importance of liquid water for biological and technological processes has spawned a wealth of research in the last thirty years. Nevertheless, and despite this, some of its basic electronic properties are still poorly known.
In particular, a comprehensive description of the electronic levels of liquid water is critical to model the water decomposition process into hydrogen and oxygen and has remained hitherto a challenge for advanced theories.
Using a sophisticated set of numerical simulations, the group of researchers led by Prof. A. Pasquarello, of the "Chair of Atomic Scale Simulation" (CSEA) at EPFL, has obtained the most accurate description of the electronic levels of liquid water up to now, matching experiments when available and providing a benchmark when the latter are subject to uncertainty. This work shows that such a level of agreement can only be reached by concurrently accounting for nuclear quantum motions and high-level electronic structure effects.
This work has been performed within the context of the NCCR-MARVEL of SNSF.
Reference
Wei Chen, Francesco Ambrosio, Giacomo Miceli, and Alfredo Pasquarello, "Ab initio Electronic Structure of Liquid Water", Phys. Rev. Lett. 117, 186401 (2016).