Want to get the most out of Jastrow factors for quantum chemistry? E.g., getting CBS-limit atomization energies of CN and O2 already in a triple-zeta basis set? Then check out our recent paper on optimizing Jastrow factors for the transcorrelated method: here

Excellent work led by Philip Haupt, Pablo López Ríos and Ali Alavi just published Journal of Chemical Physics

We investigated the optimization of flexible real-space Jastrow factors for the transcorrelated (TC) method combined with accurate quantum chemistry approaches in the form of TC-FCIQMC.

We found that Jastrow factors obtained by minimizing the variance of the reference energy yield better, more consistent results than by minimizing the variational energy.

We computed atomization energies of challenging first-row molecules C2, CN, N2, and O2 and found that our approach yields chemically accurate results using only the cc-pVTZ basis set! While non-TC calculations require the much larger cc-pV5Z basis to match our results!

Our results demonstrate that combining tailored real-space Jastrow factors with accurate quantum chemistry solvers (TC-FCIQMC) provides a route to obtaining chemical accuracy using modest basis sets, obviating the need for basis-set extrapolation and composite techniques.

#compchem #quantum #chemistry