Strong correlations and local self-energies from on-site ensembles

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Original abstract

Addressing the many-body electronic-structure problem is a central goal of modern condensed-matter physics. Paramagnetic Mott insulators, in particular, have long represented a challenge for standard approaches, such as density-functional theory. Historically, these systems have been tackled either by considering many-body dynamics, as in the case of dynamical mean-field theory (DMFT), or, more recently, by invoking a polymorphous description consisting of large supercells populated with static symmetry-broken motifs whose spatial average restores the paramagnetic state. Inspired by these viewpoints, we introduce the on-site dephased ensemble (DE) approximation, in which the local electronic-structure problem is described by a thermal ensemble of all accessible local static solutions; this gives rise to a strong frequency dependence of the local electronic self-energy, as seen in DMFT or in the coherent-potential approximation of disordered alloys. We show that the DE successfully recovers defining hallmarks of strongly correlated Mott systems, both in terms of the self-energy as well as the persistence of local moments in time, in quantitative agreement with DMFT. By bypassing expensive quantum Monte Carlo solvers or large supercell calculations, this approach offers efficient routes to treating paramagnetic Mott systems in a first-principles setting, and highlights a deeper connection between the physics of strong correlations and that of disorder.

Links and sources

• Official / arXiv page
• PDF from original source

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