Neural-network-supported basis optimizer for the configuration interaction problem in quantum many-body clusters: Feasibility study and numerical proof

Abstract: A deep-learning approach to optimize the selection of Slater determinants in configuration interaction calculations for condensed-matter quantum many-body systems is developed. We exemplify our algorithm on the discrete version of the single-impurity Anderson model with up to 299 bath sites. Employing a neural network classifier and active learning, our algorithm enhances computational efficiency by iteratively identifying the most relevant Slater determinants for the ground-state wavefunction. We benchmark our results against established methods and investigate the efficiency of our approach as compared to other basis truncation schemes. Our algorithm demonstrates a substantial improvement in the efficiency of determinant selection, yielding a more compact and computationally manageable basis without compromising accuracy. Given the straightforward application of our neural network-supported selection scheme to other model Hamiltonians of quantum many-body clusters, our algorithm can significantly advance selective configuration interaction calculations in the context of correlated condensed matter.