Accurate electronic structure calculations on systems with strong static correlation are challenging because the wave function cannot be represented well by a single Slater determinant. Multireference wave function theory is often used to calculate such systems, but the high computational cost to recover dynamic correlation often poses an obstacle to studying larger systems. We recently developed a new method called Multiconfiguration Density Coherence Functional Theory (MC-DCFT) that provides an alternative route toward recovering the dynamic correlation of an inherently multiconfigurational wave atom or molecule. The new theory is similar to Multiconfiguration Pair-Density Functional Theory (MC-PDFT), but — instead of using the on-top pair density — the density coherences, which are the off-diagonal elements of the one-body reduced density matrix, are used (along with the density and density gradient) to recover the nonclassical part of the electronic energy. In this contribution, we summarize our recent development of density coherence functionals for MC-DCFT.

Recent development of multiconfiguration density coherence functional theory

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