Monday, July 8, 2013

1307.1645 (Fabiano Corsetti et al.)

Room temperature compressibility and the diffusivity anomaly of liquid
water from first principles

Fabiano Corsetti, Emilio Artacho, José M. Soler, S. S. Alexandre, M. -V. Fernández-Serra
The isothermal compressibility of water is essential to understand its anomalous properties. We compute it by ab initio molecular dynamics simulations of 200 molecules at five densities, using two different van der Waals density functionals. While both functionals predict compressibilities within ~30% of experiment, only one of them reproduces the density dependence of the self-diffusion constant and its anomalous behavior. Their discrepancies are explained in terms of the low- and high-density structures of the liquid.
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