The direct variational optimization of the ground-state two-electron reduced-density matrix (2-RDM) can routinely be achieved via semidefinite programming techniques. The resulting variational 2-RDM (v2RDM) approach can be used to realize polynomially-scaling complete active space self-consistent field (CASSCF) computations applicable to active spaces comprised of 50 electrons in 50 orbitals, or more. In this talk, I will discuss two strategies for incorporating dynamical correlation effects in v2RDM-CASSCF based on an extended random phase approximation and pair density functional theory. I will also discuss the construction of “exact” Kohn-Sham density matrices that correspond to an arbitrary reference densities, including those generated from v2RDM-CASSCF.

Density functional theory and two-electron reduced-density matrix methods

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.