Current-Constrained Reduced-Density-Matrix Theory for Molecular Conductivity

Alexandra Elizabeth Raeber
In this work, I study a variety of problems in electronic structure from a reduced density matrix perspective. In Chapter 2, I describe an extension of the current-constrained density matrix theory from its two-electron reduced density-matrix (2-RDM) formulation to a one-electron reduced density matrix (1-RDM) formulation. I demonstrate the current-constrained 1-RDM method through the computation of the theoretical, intrinsic resistance of acenes and phenacenes. In Chapter 3, I use reduced density matrix theory to study...
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