Abstract
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 language | American English |
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Article number | 052514 |
Journal | Physical Review A - Atomic, Molecular, and Optical Physics |
Volume | 92 |
Issue number | 5 |
DOIs | |
State | Published - 20 Nov 2015 |
Externally published | Yes |
Bibliographical note
Publisher Copyright:© 2015 American Physical Society.