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We present an ab-initio approach for grand canonical ensembles in thermal equilibrium with local or nonlocal external potentials based on the one-reduced density matrix. We show that equilibrium properties of a grand canonical ensemble are determined uniquely by the eq-1RDM and establish a variational principle for the grand potential with respect to its one-reduced density matrix. We further prove the existence of a Kohn-Sham system capable of reproducing the one-reduced density matrix of an interacting system at finite temperature. Utilizing this Kohn-Sham system as an unperturbed system, we deduce a many-body approach to iteratively construct approximations to the correlation contribution of the grand potential.
Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them to the hom
Using the newly introduced theory of finite-temperature reduced density matrix functional theory, we apply the first-order approximation to the homogeneous electron gas. We consider both collinear spin states as well as symmetry broken states describ
We present an textit{ab initio} theory for superconductors, based on a unique mapping between the statistical density operator at equilibrium, on the one hand, and the corresponding one-body reduced density matrix $gamma$ and the anomalous density $c
In this work, we propose a self-consistent minimization procedure for functionals in reduced density matrix functional theory. We introduce an effective noninteracting system at finite temperature which is capable of reproducing the groundstate one-r
Based on recent progress on fermionic exchange symmetry we propose a way to develop new functionals for reduced density matrix functional theory. For some settings with an odd number of electrons, by assuming saturation of the inequalities stemming f