Thermodynamics of water modeled using ab initio simulations

Valéry Weber; D. Asthagiri

doi:10.1063/1.3499315

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arXiv · 1008.1078

Thermodynamics of water modeled using ab initio simulations

Valéry Weber·D. Asthagiri

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Abstract

We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. The calculated free energy is in fair agreement with experiments but the excess internal energy and hence also the excess entropy are not. Our work emphasizes the importance of thermodynamic characterization in assessing the quality of electron density functionals in describing liquid water and hydration phenomena.

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Valéry Weber, D. Asthagiri. 2010-08-05. Thermodynamics of water modeled using ab initio simulations. https://doi.org/10.1063/1.3499315

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