water_ice_JCP_2020

Starting from a single reference ab initio simulation, we use active learning to expand into new state points and to describe the quantum nature of the nuclei. The final model, trained on 814 reference calculations, yields excellent results under a range of conditions, from liquid water at ambient and elevated temperatures and pressures to different phases of ice, and the air-water interface — all including nuclear quantum effects.

我们从单次参考从头算模拟（ab initio simulation）出发，采用主动学习（active learning）方法拓展至全新的热力学状态点，并刻画原子核的量子本质。最终模型基于814次参考计算训练得到，在多种条件下均取得优异效果：涵盖常温常压与高温高压下的液态水、多种冰相，以及气水界面——所有研究体系均包含核量子效应（nuclear quantum effects）。