Data and Code for "Neural networks as low-cost surrogates for impurity solvers in quantum embedding methods"
Abstract
Data files for "Neural networks as low-cost surrogates for impurity solvers in quantum embedding methods". Abstract: A promising application of machine learning is the creation of low-cost surrogate models to mitigate computational bottlenecks in quantum many-body simulations. Here, we explore whether a neural network (NN) can be trained in the low-data regime, with one to two orders of magnitude fewer training examples than previous works, as an efficient substitute for the impurity solver in dynamical mean-field theory simulations of correlated electron models. We show that the NN solver achieves accuracy comparable to popular continuous-time quantum Monte Carlo (CT-QMC) impurity solvers when interpolating between samples within the training set. While the NN's performance decreases notably when extrapolating to lower temperatures outside the training distribution, its output still provides an excellent initial guess for input to more accurate CT-QMC impurity solvers, thus accelerating the time to solution up to a factor of five. We discuss our results in the context of rapid phase-space exploration. Acknowledgments: This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0022311. This work has been partially supported by U.S. DOE Grant No. DE-FG02- 51313ER41967. ORNL is managed by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 for the U.S. Department of Energy. Reference: Physical Review B.…
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