期刊
PHYSICAL REVIEW B
卷 106, 期 3, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.106.035131
关键词
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资金
- US Department of Energy Basic Energy Sciences [DE-SC0020330]
- Taiwan Ministry of Science and Technology [110- 2112-M-110-018]
- Academia Sinica Grid -computing Center (ASGC) at Taiwan
- Research Computing at the University of Virginia
- U.S. Department of Energy (DOE) [DE-SC0020330] Funding Source: U.S. Department of Energy (DOE)
The study introduces a machine learning model for predicting local electronic properties of disordered correlated electron systems. It shows that local electronic properties mainly depend on the immediate environment, and demonstrates good agreement between machine learning predictions and experimental data.
We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or the nearsightedness nature, of many-electron systems, which means local electronic properties depend mainly on the immediate environment. A ML model is developed to encode this complex dependence of local quantities on the neighborhood. We demonstrate our approach using the square-lattice Anderson-Hubbard model, which is a paradigmatic system for studying the interplay between Mott transition and Anderson localization. We develop a lattice descriptor based on the group-theoretical method to represent the on-site random potentials within a finite region. The resultant feature variables are used as input to a multilayer fully connected neural network, which is trained from data sets of variational Monte Carlo (VMC) simulations on small systems. We show that the ML predictions agree reasonably well with the VMC data. Our work underscores the promising potential of ML methods for multiscale modeling of correlated electron systems.
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