论文标题
使用深度学习洞悉一体密度矩阵
Insights into one-body density matrices using deep learning
论文作者
论文摘要
在零温度下的多体系统的一身降低密度矩阵(1-RDM)可直接访问许多可观察到的物体,例如电荷密度,动能和职业数字。希望将其表示为密度或其他局部可观察物的简单功能,但迄今尚未找到令人满意的近似值。深度学习是执行高维回归和分类任务的最新方法,并且正在广泛用于凝结物质社区中,以开发越来越准确的密度功能。自动编码器是深度学习模型,可执行有效的维度降低,从而使数据蒸馏到其代表它所需的基本特征中。通过训练来自可溶解的真实空间模型系统的1-RDM的大数据集,并执行主组件分析,该机器可以在多大程度上被压缩数据,从而如何受到约束。我们深入了解这些机器学习的限制,并采用它们来告知1-RDM的近似值,以作为电荷密度的功能。我们在最简单的情况下利用了1-RDM的已知物理特性来执行特征工程,在此信息中,我们从已知的数学关系中为模型的结构提供了信息,从而使我们能够将现有的理解整合到机器学习方法中。通过比较各种深度学习方法,我们可以深入了解密度矩阵的哪些物理特征最适合机器学习,并利用已知和学习的特征。
The one-body reduced density matrix (1-RDM) of a many-body system at zero temperature gives direct access to many observables, such as the charge density, kinetic energy and occupation numbers. It would be desirable to express it as a simple functional of the density or of other local observables, but to date satisfactory approximations have not yet been found. Deep learning is the state-of the art approach to perform high dimensional regressions and classification tasks, and is becoming widely used in the condensed matter community to develop increasingly accurate density functionals. Autoencoders are deep learning models that perform efficient dimensionality reduction, allowing the distillation of data to its fundamental features needed to represent it. By training autoencoders on a large data-set of 1-RDMs from exactly solvable real-space model systems, and performing principal component analysis, the machine learns to what extent the data can be compressed and hence how it is constrained. We gain insight into these machine learned constraints and employ them to inform approximations to the 1-RDM as a functional of the charge density. We exploit known physical properties of the 1-RDM in the simplest possible cases to perform feature engineering, where we inform the structure of the models from known mathematical relations, allowing us to integrate existing understanding into the machine learning methods. By comparing various deep learning approaches we gain insight into what physical features of the density matrix are most amenable to machine learning, utilising both known and learned characteristics.