Dynamical mean-field theory on the real-frequency axis: 
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 hybridization and atomic physics in 
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Bauernfeind, Daniel; Triebl, Robert; Zingl, Manuel; Aichhorn, Markus; Evertz, Hans Gerd

doi:10.1103/physrevb.97.115156

Cited by 27 publications

(29 citation statements)

References 38 publications

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“…The equilibrium properties of cuprates have been investigated with a broad range of methods including exact diagonalization [28,29], dynamical mean field theory (DMFT) [30][31][32], and its cluster extensions [33]. These studies emphasized the importance of a multiband description including p orbitals [34][35][36] and the role of spin [33] and charge fluctuations * Now at Crypto Finance AG [37,38]. While in equilibrium the correlation effects in the full ligand bands are weak, photodoping induces charge carriers and nontrivial correlations.…”

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confidence: 99%

Dynamics of photodoped charge transfer insulators

et al. 2019

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We study the dynamics of charge transfer insulators after photoexcitation using the three-band Emery model and a nonequilibrium extension of Hartree-Fock + EDMFT (extended dynamical mean field theory) and GW + EDMFT. While the equilibrium properties are accurately reproduced by the Hartree-Fock treatment of the ligand bands, dynamical correlations are essential for a proper description of the photodoped state. Photodoping leads to a renormalization of the charge transfer gap and to a substantial broadening of the bands. We calculate the time-resolved photoemission spectrum and optical conductivity and find qualitative agreement with experiments. Our formalism enables the realistic description of nonequilibrium phenomena in materials with ligand bands. It provides a tool to explore the optical manipulation of interaction and correlation effects, including insulator-metal and magnetic transitions.

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confidence: 99%

Dynamics of photodoped charge transfer insulators

et al. 2019

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“…The first consists of numerically exact ones and the second of all the rest. Numerically exact solvers include exact diagonalization and Lanczos [134][135][136], various renormalization group methods [6][7][8][137][138][139][140][141][142][143][144][145][146] and techniques based on quantum Monte Carlo [55,108,147,148]. Approximate solvers encompass a variety of different approaches.…”

Section: Dmft and Dft+dmftmentioning

confidence: 99%

“…The advantage is that these approaches provide results on the real axis directly, and yield the T → 0 limit, typically not easily accessible with QMC solvers. Other methods that can work on the real axis are renormalization group techniques, such as the numerical renormalization group (NRG) [137][138][139][140], best designed to describe physics at the Kondo energy scale; more recently, the densitymatrix renormalization group (DMRG) [6][7][8] was added to the powerful tools for solving the quantum impurity problems in materials [7,[143][144][145][146].…”

Section: Dmft and Dft+dmftmentioning

confidence: 99%

Solving the strong-correlation problem in materials

Pavarini

2021

Riv. Nuovo Cim.

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This article is a short introduction to the modern computational techniques used to tackle the many-body problem in materials. The aim is to present the basic ideas, using simple examples to illustrate strengths and weaknesses of each method. We will start from density-functional theory (DFT) and the Kohn–Sham construction—the standard computational tools for performing electronic structure calculations. Leaving the realm of rigorous density-functional theory, we will discuss the established practice of adopting the Kohn–Sham Hamiltonian as approximate model. After recalling the triumphs of the Kohn–Sham description, we will stress the fundamental reasons of its failure for strongly-correlated compounds, and discuss the strategies adopted to overcome the problem. The article will then focus on the most effective method so far, the DFT+DMFT technique and its extensions. Achievements, open issues and possible future developments will be reviewed. The key differences between dynamical (DFT+DMFT) and static (DFT+U) mean-field methods will be elucidated. In the conclusion, we will assess the apparent dichotomy between first-principles and model-based techniques, emphasizing the common ground that in fact they share.

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“…Several efforts are dedicated to alleviate the problem of the bath discretization of ED [28][29][30][31]. Here, we briefly discuss a strictly variational method of approximating an AIM with continuous bath by an AIM with finite strongly reduced number of bath sites, which we call variational ED method [32].…”

Section: Variational Exact Diagonalization Approachmentioning

confidence: 99%

Realistic theory of electronic correlations in nanoscopic systems

Schüler

Barthel

Wehling

et al. 2017

Eur. Phys. J. Spec. Top.

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Abstract.Nanostructures with open shell transition metal or molecular constituents host often strong electronic correlations and are highly sensitive to atomistic material details. This tutorial review discusses method developments and applications of theoretical approaches for the realistic description of the electronic and magnetic properties of nanostructures with correlated electrons. First, the implementation of a flexible interface between density functional theory and a variant of dynamical mean field theory (DMFT) highly suitable for the simulation of complex correlated structures is explained and illustrated. On the DMFT side, this interface is largely based on recent developments of quantum Monte Carlo and exact diagonalization techniques allowing for efficient descriptions of general four fermion Coulomb interactions, reduced symmetries and spin-orbit coupling, which are explained here. With the examples of the Cr (001) surfaces, magnetic adatoms, and molecular systems it is shown how the interplay of Hubbard U and Hund's J determines charge and spin fluctuations and how these interactions drive different sorts of correlation effects in nanosystems. Non-local interactions and correlations present a particular challenge for the theory of low dimensional systems. We present our method developments addressing these two challenges, i.e., advancements of the dynamical vertex approximation and a combination of the constrained random phase approximation with continuum medium theories. We demonstrate how non-local interaction and correlation phenomena are controlled not only by dimensionality but also by coupling to the environment which is typically important for determining the physics of nanosystems.a

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Dynamical mean-field theory on the real-frequency axis: p−d hybridization and atomic physics in SrMnO3

Cited by 27 publications

References 38 publications

Dynamics of photodoped charge transfer insulators

Dynamics of photodoped charge transfer insulators

Solving the strong-correlation problem in materials

Realistic theory of electronic correlations in nanoscopic systems

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