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Abstract
The recovery of static correlation through electronic structure calculations has led to manynovel insights and more accurate prediction of chemical properties for many molecular systems
which exhibit a high degree of degeneracy. However, such calculations are often prohibitively
expensive for nontrivial systems when using wavefunction-based methods. The
use of Reduced Density Matrix (RDM) theories can lessen the computational cost, leading
to the possibility of computing electron structures for larger systems that include static
correlation. Here, the Variational 2-electron Reduced Density Matrix (V2RDM) theory is
applied to periodic systems both in the gamma-point representation and utilizing Brillouin
Zone sampling, to analyze how static correlation is affected by periodic boundary conditions
and to determine whether static correlation is affected by the momentum of the underlying
periodic basis functions. Additionally, the amount of static correlation present in a system is
quantified using an adapted form of the Von Neumann Entropy which incorporates 3-body
correlation while remaining size-extensive. I show that static correlation is an important
factor in the electronic structure of periodic materials, and that in some cases the static
correlation in periodic materials is more significant than in their molecular counterparts.