2024/08/05 by Bikash Kanungo, Kanungo, Bikash, Soumi Tribedi +5 · 1 citation
Chemistry · Physics and Astronomy · #Advanced Condensed Matter Physics #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Molecular spectroscopy and chirality
paper · pdf · doi:10.48550/arxiv.2408.02342
openalex publication_date 2024/08/05 · openalex created_date 2024/10/14 · openalex updated_date 2026/07/31
The Ryabinkin-Kohut-Staroverov (RKS) and Kanungo-Zimmerman-Gavini (KZG) methods offer two approaches to find exchange-correlation (XC) potentials from ground state densities. The RKS method utilizes the one- and two-particle reduced density matrices to alleviate any numerical artifacts stemming from a finite basis (e.g., Gaussian- or Slater-type orbitals). The KZG approach relies solely on the density to find the XC potential, by combining a systematically convergent finite-element basis with appropriate asymptotic correction on the target density. The RKS method, being designed for a finite basis, offers computational efficiency. The KZG method, using a complete basis, provides higher accuracy. In this work, we combine both the methods to simultaneously afford accuracy and efficiency. In particular, we use the RKS solution as initial guess to the KZG method to attain a significant 3-11× speedup. This work also presents a direct comparison of the XC potentials from the RKS and the KZG method and their relative accuracy on various weakly and strongly correlated molecules, using their ground state solutions from accurate configuration interaction calculations solved in a Slater orbital basis.