Orbital-free quasidensity functional theory

Year: 2024

Authors: Benavides-Riveros CL.

Autors Affiliation: Univ Trento, Pitaevskii BEC Ctr, INO, CNR, I-38123 Trento, Italy; Univ Trento, Dipartimento Fis, I-38123 Trento, Italy; Max Planck Inst Phys Komplexer Syst, Nothnitzer Str 38, D-01187 Dresden, Germany.

Abstract: We develop an orbital -free functional framework to compute one -body quasiprobabilities for both fermionic and bosonic systems. Since the key variable is a quasidensity, this theory circumvents the problems of finding the Pauli potential or approximating the kinetic energy that are known to limit the applicability of standard orbitalfree density functional theory. We present a set of strategies to (a) compute the one -body Wigner quasiprobability in an orbital -free manner from the knowledge of the universal functional and (b) obtain those functionals from the functionals of the one -body reduced density matrix (1-RDM). We find that the universal functional of optical lattices results from a translation, a contraction, and a rotation of the corresponding functional of the 1-RDM, revealing the strong connection between these two functional theories. Furthermore, we relate the key concepts of Wigner negativity and v representability.

Journal/Review: PHYSICAL REVIEW RESEARCH

Volume: 6 (1)      Pages from: 13060-1  to: 13060-10

More Information: I gratefully thank L. Colmenarez, J. Liebert, E. Kraisler, and J. Maki for insightful discussions and for providing important comments on the manuscript. I also thank Ana Maria Rey and the warm atmosphere of her group at JILA where this paper took its final shape. This work is funded by the European Union’s Horizon Europe Research and Innovation program under Marie Sklodowska-Curie Grant No. 101065295-RDMFTforbosons. Views and opinions expressed are however those of the author only and do not necessarily reflect those of the European Union or the European Research Executive Agency.
KeyWords: Wigner-function; Density; Energy
DOI: 10.1103/PhysRevResearch.6.013060

Citations: 2
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