论文标题
Deepks+算作为昂贵的量子机械模型与机器学习潜力之间的桥梁
DeePKS+ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials
论文作者
论文摘要
最近,机器学习(ML)电位的发展使得以量子力学(QM)模型的准确性进行大规模和长时间的分子模拟成为可能。但是,对于高水平的QM方法,例如在元gga级别和/或具有精确交换的密度功能理论(DFT),量子蒙特卡洛等,生成了足够数量的数据以训练ML潜在的培训由于其高成本而在计算上仍然具有挑战性。在这项工作中,我们证明了基于ML的DFT模型Deep Kohn-Sham(Deepks)可以在很大程度上缓解这个问题。 Deepks采用计算高效的基于神经网络的功能模型来构建在廉价DFT模型上添加的校正项。在训练后,DeepKs提供了与高级QM方法相比,具有紧密匹配的能量和力,但是所需的训练数据的数量是比训练可靠的ML潜力所需的数量级要小。因此,DeepKs可以用作昂贵的QM型号和ML电位之间的桥梁:一个人可以生成大量的高准确性QM数据来训练DeepKs模型,然后使用DeepKs型号来标记大量的配置来训练ML电位。该周期系统方案是在DFT软件包算盘中实现的,该计划是开源的,可以在各种应用程序中使用。
Recently, the development of machine learning (ML) potentials has made it possible to perform large-scale and long-time molecular simulations with the accuracy of quantum mechanical (QM) models. However, for high-level QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training a ML potential has remained computationally challenging due to their high cost. In this work, we demonstrate that this issue can be largely alleviated with Deep Kohn-Sham (DeePKS), a ML-based DFT model. DeePKS employs a computationally efficient neural network-based functional model to construct a correction term added upon a cheap DFT model. Upon training, DeePKS offers closely-matched energies and forces compared with high-level QM method, but the number of training data required is orders of magnitude less than that required for training a reliable ML potential. As such, DeePKS can serve as a bridge between expensive QM models and ML potentials: one can generate a decent amount of high-accuracy QM data to train a DeePKS model, and then use the DeePKS model to label a much larger amount of configurations to train a ML potential. This scheme for periodic systems is implemented in a DFT package ABACUS, which is open-source and ready for use in various applications.