Recent achievements in ab initio modelling of liquid water

Abstract

The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio computational methods: second-generation Car-Parrinello molecular dynamics and decomposition analysis based on absolutely localized molecular orbitals. We show that these two methods in combination not only enable ab initio molecular dynamics simulations on previously inaccessible time and length scales, but also provide unprecedented insights into the nature of hydrogen bonding between water molecules. We discuss recent applications of these methods to water clusters and bulk water.

23 pages, 17 figures

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• Development of Novel Density Functionals for Thermochemical Kinetics
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• Nuclear quantum effects in water
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• Mass Density Fluctuations in Quantum and Classical descriptions of Liquid Water
• Quantum Ring-Polymer Contraction Method: Including nuclear quantum effects at no additional computational cost in comparison to ab-initio molecular dynamics
• Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach
• Nuclear Quantum Effects on the Vibrational Dynamics of Liquid Water
• On the role of interfacial hydrogen bonds in "on-water" catalysis
• Self-consistent field theory based molecular dynamics with linear system-size scaling
• Tumbling with a Limp: Local Asymmetry in Water's Hydrogen Bond Network and its Consequences
• Hydrogen bonding characterization in water and small molecules
• Revisiting the Thickness of the Air-Water Interface from Two Extremes of Interface Hydrogen Bond Dynamics
• Aqueous Solution Chemistry In Silico and the Role of Data Driven Approaches