Accurate modeling of hydrogen bonds is important for chemistry involving water, which essentially influences a wide range of phenomena relevant to environmental chemistry, biochemistry, renewable energy, etc. The theoretical prediction of structural and electronic properties heavily relies upon the accuracy of the modeling. We carried out systematic studies to pinpoint the drawbacks in current state-of-the-art quantum mechanical methods for modeling hydrogen bonds in water. We found a systematic solution to compensate for the remaining shortcomings in those methods. In recent years, various simulations performed following our method predicted structural properties of liquid water and ice, aqueous ion solvation, and proton transport in water with unprecedented accuracy.

References:

• “Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations”. B. Santra, A. Michaelides, and M. Scheffler, J. Chem. Phys. 131, 124509 (2009)
• “On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions”. B. Santra, A. Michaelides, M. Fuchs, A. Tkatchenko, C. Filippi, and M. Scheffler, J. Chem. Phys. 129, 194111 (2008)
• “On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit”. B. Santra, A. Michaelides, and M. Scheffler, J. Chem. Phys. 127, 184104 (2007)