Multiconfiguration Pair-Density Functional Theory for Computational Catalysis

Multiconfiguration pair-density functional theory[1],[2] is a generalization of Kohn−Sham density functional theory in that the electron kinetic energy and classical electrostatic energy are calculated from a reference wave function, with the rest of the energy obtained from a density functional. By combining the advantages of wave function theory and density functional theory it provides a better treatment of strongly correlated systems. Some recent applications of the new method in computational catalysis will be presented.

[1] L. Gagliardi, D. G. Truhlar, G. Li Manni, R. K. Carlson, C. E. Hoyer, and J. Lucas Bao, Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems, Acc. Chem. Res., 50, pp 66–73 (2017)

[2] A. M. Sand, D. G. Truhlar, and L. Gagliardi, Efficient algorithm for multiconfiguration pair-density functional theory with application to the heterolytic dissociation energy of ferrocene, J. Chem. Phys., 146, 034101 (2017)