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Reduced density matrix functional theory for bosons

C. Benavides-Riveros, J. Wolff, M. Marques, C. Schilling

Physical Review Letters, 124, 180603, (2020)

DOI: 10.1103/physrevlett.124.180603

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Based on a generalization of Hohenberg-Kohn’s theorem, we propose a ground state theory for bosonic quantum systems. Since it involves the one-particle reduced density matrix γ as a variable but still recovers quantum correlations in an exact way it is particularly well suited for the accurate description of Bose-Einstein condensates. As a proof of principle we study the building block of optical lattices. The solution of the underlying v-representability problem is found and its peculiar form identifies the constrained search formalism as the ideal starting point for constructing accurate functional approximations: The exact functionals F[γ] for this N-boson Hubbard dimer and general Bogoliubov-approximated systems are determined. For Bose-Einstein condensates with NBEC≈N condensed bosons, the respective gradient forces are found to diverge, ∇γF∝1/√1−NBEC/N, providing a comprehensive explanation for the absence of complete condensation in nature.

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