Dynamical screening in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mtext>La</mml:mtext><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mtext>CuO</mml:mtext><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>

Werner, Philipp; Sakuma, Rei; Nilsson, Fredrik; Aryasetiawan, Ferdi

doi:10.1103/physrevb.91.125142

Cited by 59 publications

(66 citation statements)

References 40 publications

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“…The GW method has been primarily designed to capture the effect of screening from long-ranged Coulomb interactions and to avoid divergences in the diagrammatic expansion in terms of the bare Coulomb interaction. This is very important for the proper description of materials [53,54], but does not play a role in the Hubbard model with purely on-site interactions considered in this study. The main target for GW + DMFT and related approaches is thus the realistic simulation of (three-dimensional) compounds, where the k dependence can be expected to be small, while the effect of dynamical screening may be significant.…”

Section: Discussionmentioning

confidence: 99%

On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime

Gukelberger

Werner

2015

Phys. Rev. B

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We study the two-dimensional Hubbard model in the weak-coupling regime and compare the self-energy obtained from various approximate diagrammatic schemes to the result of diagrammatic Monte Carlo simulations, which sum up all weak-coupling diagrams up to a given order. While dynamical mean-field theory provides a good approximation for the local part of the self-energy, including its frequency dependence, the partial summation of bubble and/or ladder diagrams typically yields worse results than second-order perturbation theory. Even widely used self-consistent schemes such as GW or the fluctuation-exchange approximation (FLEX) are found to be unreliable. Combining the dynamical mean-field self-energy with the nonlocal component of GW in GW + DMFT yields improved results for the local self-energy and nonlocal self-energies of the correct order of magnitude, but here, too, a more reliable scheme is obtained by restricting the nonlocal contribution to the second-order diagram. FLEX + DMFT is found to give accurate results in the low-density regime, but even worse results than FLEX near half-filling.

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Section: Discussionmentioning

confidence: 99%

On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime

Gukelberger

Werner

2015

Phys. Rev. B

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“…The frequency-dependent interaction parameters derived from cRPA have been employed in several recent ab initio simulations based on the LDA+DMFT framework [44,110,128,129]. These simulations have produced high-energy satellites and enhanced correlations in often good agreement with experiments.…”

Section: Applications To Realistic Materials a Lda+dmft+u (ω)mentioning

confidence: 99%

Dynamical screening in correlated electron systems—from lattice models to realistic materials

Werner

Casula

2016

J. Phys.: Condens. Matter

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Recent progress in treating the dynamically screened nature of the Coulomb interaction in strongly correlated lattice models and materials is reviewed with a focus on computational schemes based on the dynamical mean field approximation. We discuss approximate and exact methods for the solution of impurity models with retarded interactions, and explain how these models appear as auxiliary problems in various extensions of the dynamical mean field formalism. The current state of the field is illustrated with results from recent applications of these schemes to U -V Hubbard models and correlated materials.

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“…However, most many-body calculations in the literature that use the effective interactions from the cRPA method or similar schemes neglect this frequency-dependence (exceptions are Refs. 71,72,74,78,79,80,81,82,83,84,85), and use only the zerofrequency value of the interaction W H (q, ω = 0) for the construction of the low-energy effective Hamiltonian 12,78 . We note that this static limit W H (q, ω = 0) obtained by using Eq.…”

Section: A General Strategymentioning

confidence: 99%

Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory

Hirayama

Miyake²,

Imada

et al. 2017

Phys. Rev. B

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We propose a refined scheme of deriving an effective low-energy Hamiltonian for materials with strong electronic Coulomb correlations beyond density functional theory (DFT). By tracing out the electronic states away from the target degrees of freedom in a controlled way by a perturbative scheme we construct an effective model for a restricted low-energy target space incorporating the effects of high-energy degrees of freedom in an effective manner. The resulting effective model can afterwards be solved by accurate many-body solvers. We improve this "multi-scale ab initio scheme for correlated electrons" (MACE) primarily in two directions: (1) Double counting of electronic correlations between the DFT and the low-energy solver is avoided by using the constrained GW scheme. (2) The frequency dependence of the interaction emerging from the partial trace summation is taken into account as a renormalization to the low-energy dispersion. The scheme is successfully tested on the example of SrVO3. Our work opens unexplored ways to understanding the electronic structure of strongly correlated systems beyond current DFT methods.

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Dynamical screening inLa2CuO4

Cited by 59 publications

References 40 publications

On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime

On the dangers of partial diagrammatic summations: Benchmarks for the two-dimensional Hubbard model in the weak-coupling regime

Dynamical screening in correlated electron systems—from lattice models to realistic materials

Low-energy effective Hamiltonians for correlated electron systems beyond density functional theory

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