Recent achievements in ab initio modelling of liquid water

TL;DR

This paper reviews recent advances in ab initio modeling techniques for liquid water, highlighting how new methods enhance simulation capabilities and deepen understanding of hydrogen bonding and water's properties.

Contribution

It introduces and discusses two novel ab initio computational methods that improve simulation scales and provide new insights into water's microscopic behavior.

Findings

Enhanced simulation of water clusters and bulk water.

Unprecedented insights into hydrogen bonding.

Ability to simulate on larger time and length scales.

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.