Institute of Physical Chemistry, Johannes Gutenberg University Mainz, Staudingerweg 7, D-55128 Mainz, Germany.
Phys Chem Chem Phys. 2013 Oct 14;15(38):15746-66. doi: 10.1039/c3cp51039e. Epub 2013 Aug 9.
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.
新发展的第一性原理建模技术在液体水中的应用加深了我们对其不寻常宏观性质和行为的微观起源的理解。在这里，我们回顾了两种新的从头算计算方法：第二代 Car-Parrinello 分子动力学和基于绝对局域分子轨道的分解分析。我们表明，这两种方法的结合不仅能够在以前无法企及的时间和长度尺度上进行从头算分子动力学模拟，而且还提供了对水分子之间氢键本质的前所未有的见解。我们讨论了这些方法在水团簇和体相水中的最新应用。
