Toward High-level Machine Learning Potential for Water Based on Quantum Fragmentation and Neural Networks

Accurate and efficient simulation of liquids, such as water and salt solutions, using high-level wave function theories is still a formidable task for computational chemists owing to the high computational costs. In this study, we develop a deep machine learning potential based on fragment-based second-order Moller-Plesset perturbation theory (DP-MP2) for water through neural networks. We show that the DP-MP2 potential predicts the structural, dynamical, and thermodynamic properties of liquid water in better agreement with the experimental data than previous studies based on density functional theory (DFT). The nuclear quantum effects (NQEs) on the properties of liquid water are also examined, which are noticeable in affecting the structural and dynamical properties of liquid water under ambient conditions. This work provides a general framework for quantitative predictions of the properties of condensed-phase systems with the accuracy of high-level wave function theory while achieving significant computational savings compared to ab initio simulations.

Automated summary

In this study, a deep machine learning potential, based on fragment-based second-order Moller-Plesset perturbation theory, is developed for accurate and efficient simulation of liquids. The DP-MP2 potential shows better agreement with experimental data in predicting the properties of liquid water compared to previous studies based on density functional theory. The effects of nuclear quantum on the properties of liquid water are also examined.