Modular construction of Jastrow factors for the transcorrelated method

Abstract

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 optimizable parameters for a given system. In particular, we propose a workflow in which atom-specific parts of Jastrow factors, optimized in atoms, may be reused in the molecule, with only a few parameters in the electron–electron part of the Jastrow left to optimize, while maintaining performance. We find that the modified workflow not only reduces the number of terms needing to be optimized but can also improve the accuracy of xTC-CCSD(T) energies.