2025/12/08 by Haupt, J. Philip, Filip, Maria-Andreea, Christlmaier, Evelin Martine Corvid +3
Physics and Astronomy · Materials Science · Chemistry · #Advanced Chemical Physics Studies #Machine Learning in Materials Science #Advanced Physical and Chemical Molecular Interactions
paper · pdf · doi:10.48550/arxiv.2512.07530
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.