Variational Pair-Density Functional Theory: Dealing with Strong Correlation at the Protein Scale.

ABSTRACT: Multiconfigurational pair-density functional theory (MC-PDFT) offers a promising solution to the challenges faced by traditional density functional theory (DFT) in addressing molecular systems containing transition metals, open-shells, or strong correlations in general. By utilizing both the density and on-top pair-density, MC-PDFT can make use of a more flexible multiconfigurational wave function to capture the necessary static correlation, while the pair-density functional also includes the effect of dynamic correlation. So far, MC-PDFT has been used after a multiconfigurational self-consistent field (MCSCF) step, using the orbitals and configuration interaction coefficients from the converged MCSCF wave function to compute PDFT energies and properties. Here, instead, we propose to perfo

SUBMITTER: Scott M 

PROVIDER: S-EPMC10976634 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature