Accurate Molecular Properties via Bootstrap Embedding.

Authors

Yi Sun

Published in

The journal of physical chemistry letters. Jul 20, 2026. Epub Jul 20, 2026.

Abstract

We demonstrate the utility of back-transformed bootstrap embedding (BE) one- and two-particle density matrices (1 and 2-PDMs) by computing dipole moments and force gradients for several polar systems. The resulting mean absolute error in atomic force gradients at BE2/CCSD is approximately 0.003 au/bohr even in most polar and strained environments, and these forces further enable stable geometry optimization trajectories. We refer to this approach for generating molecular properties as Bootstrap Embedding-Direct Matrices (BE-DM). This efficient evaluation of dipole moments and atomic force gradients holds significant promise for machine learning applications, where coupled-cluster-level forces can substantially enhance the quality of machine-learned potentials.

PMID:
42473851
Bibliographic data and abstract were imported from PubMed on 20 Jul 2026.

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