ArticleJournal of chemical theory and computation2025
Learning the One-Electron Reduced Density Matrix at SCF Convergence Thresholds.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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6 authors.
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Abstract
Machine learning of the one-electron reduced density matrix (1-RDM) provides a computationally efficient surrogate to conventional electronic structure methods. In this work, we train models that map the electron-nuclear interaction potential to the 1-RDM with such an accuracy that predicted 1-RDMs deviate from fully converged ones by no more than a standard self-consistent field (SCF) threshold. Through targeted model optimization strategies, we demonstrate that training set sizes substantially smaller than those required in our previous work [Shao, X.
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