High Accuracy Predictions of the Bulk Properties of Water (ESP Technical Report: Feburary, 2013). ALCF-2 Early Science Program Technical Report.

摘要

Water is the most important liquid to humanity and a deep understanding of its behavior is of critical importance to national priority scientific issues such as global warming. Despite this, accurate theory and modeling of water is lacking, and the question of the detailed mechanism behind its bulk properties remains one of the outstanding unsolved problems in science. While many simulation studies of liquid water have been undertaken, resource and capability limitations have forced the vast majority to be performed using empirical model potentials with questionable reliability. This project is the first to simulate water with high accuracy and high precision, employing recently developed advanced techniques that allow first principles ab initio quantum mechanical methods to harness hundreds of thousands of processors and scale up to thousands of water molecules.