Reduced-density-matrix-functional theory at finite temperature: Theoretical foundations

Tim Baldsiefen, Attila Cangi, E. K.U. Gross

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


We present an ab initio approach for grand-canonical ensembles in thermal equilibrium (eq) with local or nonlocal external potentials based on the one-reduced density matrix (1RDM). 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 1RDM. We further prove the existence of a Kohn-Sham system capable of reproducing the 1RDM 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.

Original languageAmerican English
Article number052514
JournalPhysical Review A - Atomic, Molecular, and Optical Physics
Issue number5
StatePublished - 20 Nov 2015
Externally publishedYes

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© 2015 American Physical Society.


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