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Communication: Thermodynamics of water modeled using ab initio simulations
3.M. J. McGrath, J. I. Siepmann, I. -F. W. Kuo, C. J. Mundy, J. VandeVondele, M. Sprik, J. Hutter, F. Mohammed, M. Krack, and M. Parrinello, J. Phys. Chem. A 110, 640 (2006).
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We regularize the potential distribution framework to calculate the excess free energy of liquid water simulated with the BLYP-D density functional. Assuming classical statistical mechanical simulations at 350 K model the liquid at 298 K, the calculated free energy is found in fair agreement with experiments, but the excess internal energy and hence also the excess entropy are not. The utility of thermodynamic characterization in understanding the role of high temperatures to mimic nuclear quantum effects and in evaluating ab initio simulations is noted.
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