Multi-Configuration Pair-Density Functional Theory

We have recently developed a new theoretical framework, called Multiconfiguration Pair-Density Functional Theory (MC-PDFT),[1] which combines multiconfigurational wave functions with a generalization of density functional theory (DFT). In this talk I will describe the basic principles of the theory and I present our latest results with MC-PDFT on spectroscopy,[2] charge-transfer systems[3] and molecules containing transition metals[4]. \\ \\$[1]$ G. Li Manni, R. K. Carlson, S. Luo, D. Ma, J. Olsen, D. G. Truhlar, and\underline { L. Gagliardi}, Multi-Configuration Pair-Density Functional Theory, \underline {\textit{J. Chem. Theory Comput.,}} \textbf{10 (9), 2014 }pp 3669-3690 \\ \\$[2]$ C. E. Hoyer, \underline {L. Gagliardi}, and D. G. Truhlar, Multiconfiguration Pair-Density Functional Theory Spectral Calculations Are Stable to Adding Diffuse Basis Functions, \underline {\textit{J. Phys. Chem. Lett.}}, \textbf{(6), 2015}, pp 4184--4188 \\ \\$[3]$ S. Ghosh, A. L. Sonnenberger, C. E. Hoyer, D. G. Truhlar, and \underline {L. Gagliardi}, Multiconfiguration Pair-Density Functional Theory Outperforms Kohn--Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer, \underline {\textit{J. Chem. Theory Comput.}}, \textbf{11 (8), 2015}, pp 3643-3649 \\ \\$[4]$ R. K. Carlson, D. G. Truhlar, and \underline {L. Gagliardi}, Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re$_{\mathrm{2}}$Cl$_{\mathrm{8}}^{\mathrm{2-}}$, \underline {\textit{J. Chem. Theory Comput.}}, \textbf{11 (9), 2015}, pp 4077-4085