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The Journal of Chemical Physics
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Refining and relating fundamentals of functional theory

Authors: Julia Liebert; Adam Yanis Chaou; Christian Schilling;

Refining and relating fundamentals of functional theory

Abstract

To advance the foundation of one-particle reduced density matrix functional theory (1RDMFT), we refine and relate some of its fundamental features and underlying concepts. We define by concise means the scope of a 1RDMFT, identify its possible natural variables, and explain how symmetries could be exploited. In particular, for systems with time-reversal symmetry, we explain why there exist six equivalent universal functionals, prove concise relations among them, and conclude that the important notion of v-representability is relative to the scope and choice of variable. All these fundamental concepts are then comprehensively discussed and illustrated for the Hubbard dimer and its generalization to arbitrary pair interactions W. For this, we derive by analytical means the pure and ensemble functionals with respect to both the real- and complex-valued Hilbert space. The comparison of various functionals allows us to solve the underlying v-representability problems analytically, and the dependence of its solution on the pair interaction is demonstrated. Intriguingly, the gradient of each universal functional is found to always diverge repulsively on the boundary of the domain. In that sense, this key finding emphasizes the universal character of the fermionic exchange force, recently discovered and proven in the context of translationally invariant one-band lattice models.

Keywords

Chemical Physics (physics.chem-ph), Quantum Physics, functional theory, Strongly Correlated Electrons (cond-mat.str-el), refining, 500 Naturwissenschaften und Mathematik::530 Physik::530 Physik, FOS: Physical sciences, relating fundamentals, 530, Condensed Matter - Strongly Correlated Electrons, Physics - Chemical Physics, Quantum Physics (quant-ph)

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
21
Top 10%
Average
Top 10%
Green
hybrid