SU(3) density matrix theory

From Density Functional Theory to Density Matrix Functional Theory

Coupled cluster methods are considered among the most accurate tools in electronic structure theory. Nonetheless relatively limited attempt seems to have been made to extend their applicability to the description of the core-excitation phenomena that are behind largely used spectroscopic techniques like x-ray absorption spectroscopy and x-ray circular dichroism. As a first step to redeem for su...

Canonical density matrix perturbation theory.

Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free-energy ensembles in tight-binding, Hartree-Fock, or Kohn-Sham density-functional theory. The canonical density matrix perturbation theory can be used to calculate temperature-dependent response properties from the coupled perturbed self-consistent field equat...

Five years of density matrix embedding theory

Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss both the ground-state and response theory formulations of DMET, and review several applications. In addition, a proof is given that the local density of sta...

Part I Reduced Density Matrix Functional Theory

Localized-density-matrix implementation of time-dependent density-functional theory