Nuclear Quantum Effects in Water: a multiscale study

When: Wednesday, 24th September (2014), 12:00h
Place: Departamento de Física Teórica de la Materia Condensada, Facultad Ciencias, Módulo 5, Aula de Seminarios (5ª Planta).
Speaker: Raffaello Potestio, Max Planck Institute for Polymer Research, Mainz – Germany.

The role played by nuclear quantum effects in liquid water is a long-standing, debated issue. A considerable limitation in the investigation of this problem is posed by the large amount of computational resources required to perform ab initio path integral simulations, in which the quantum nature of both electrons and nuclei is explicitly accounted for. Here I will outline a multi-scale, computationally efficient method to investigate the role of nuclear quantum effects in liquid water. This approach relies on a classical force field derived from ab initio simulations; this model, which reproduces the key structural and dynamic properties of the reference system, is then employed to perform path integral simulations.

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