2025/12/08 by Haupt, J. Philip, Filip, Maria-Andreea, Christlmaier, Evelin Martine Corvid +3
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Advanced Physical and Chemical Molecular Interactions #Factor (programming language) #Key (lock) #Machine Learning in Materials Science #Modular design #Reuse #Workflow
paper · pdf · doi:10.48550/arxiv.2512.07530
published in Apollo (University of Cambridge) (University of Cambridge)
openalex publication_date 2025/12/08 · openalex created_date 2025/12/10 · openalex updated_date 2026/07/28
In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given system. In particular, we propose a workflow in which atom-specific parts of Jastrow factors, optimised in atoms, may be reused in the molecule, with only a few parameters in the electron-electron part of the Jastrow left to optimise, while maintaining performance. We find that the modified workflow not only reduces the number of terms needing to be optimised, but also improves the accuracy of xTC-CCSD(T) energies.