Erratum: Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium [Phys. Rev. B 89, 125110 (2014)]

Amadon, Bernard; Applencourt, Thomas; Bruneval, Fabien

doi:10.1103/physrevb.96.199907

Cited by 18 publications

(19 citation statements)

References 6 publications

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“…4). In contrast, collinear 1k AFM calculations by constrained random phase approximation (cRPA) methods were obtained with U = 5.70 eV and J = 0.40 eV, 122 i.e. considerably higher than in the literature.…”

Section: Resultsmentioning

confidence: 71%

Magnetic structure of UO₂and NpO₂by first-principle methods

Pegg

Shields

Storr

et al. 2019

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 71%

Magnetic structure of UO₂and NpO₂by first-principle methods

Pegg

Shields

Storr

et al. 2019

Phys. Chem. Chem. Phys.

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“…(17)]. The LR KS equations (45) were solved using the conjugate-gradient algorithm [64] and the mixing scheme of Ref. [78] for the response Hxc potential (47) to speed up convergence.…”

Section: Technical Detailsmentioning

confidence: 99%

“…21), respectively]. In fact, this cost is very small compared to that of solving self-consistent LR KS equations (45). Putting everything together, the direct comparison between the costs of LR-cDFT and DFPT gives, after simple algebraic manipulations, the following ratio:…”

Section: Scalingmentioning

confidence: 99%

Hubbard parameters from density-functional perturbation theory

2018

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We present a transparent and computationally efficient approach for the first-principles calculation of Hubbard parameters from linear-response theory. This approach is based on density-functional perturbation theory and the use of monochromatic perturbations. In addition to delivering much improved efficiency, the present approach makes it straightforward to calculate automatically these Hubbard parameters for any given system, with tight numerical control on convergence and precision. The effectiveness of the method is showcased in three case studies -Cu2O, NiO, and LiCoO2 -and by the direct comparison with finite differences in supercell calculations. I. INTRODUCTIONThe development of density-functional theory (DFT) [1,2] has allowed modeling of a broad spectrum of properties for a large variety of systems. In practical applications DFT relies on approximations to the exchange-correlation (xc) electronic interactions, among which the local-density approximation (LDA) and the generalized-gradient approximation (GGA) are the most popular ones. Both approximations suffer from self-interaction errors (SIE), which limit the accuracy only to systems with weak and moderate electronic correlations. In systems with strongly localized electrons of d and f types, SIE in LDA and GGA are much larger, which leads to overdelocalization of these electrons and quantitative and sometimes even qualitative failures in the description of complex materials (e.g. metallic instead of insulating ground states).Various corrective methods have been devised to deal with SIE. In particular, in DFT with hybrid functionals -such as e.g. B3LYP [3][4][5][6][7] or HSE06 [8,9] -a fraction of the non-local Fock exchange is used for all (strongly localized and non-strongly localized) electrons with a fraction of (semi-)local exchange and a fully (semi-)local correlation. This approach is computationally more expensive than DFT with (semi-)local functionals, because the Fock exchange is a non-local integral operator which acts on Kohn-Sham (KS) wave functions. However, there has been recent progress in the development of very efficient techniques, such as the adaptively compressed exchange [10], to speed up such calculations. Another recent suggestion is the meta-GGA functional SCAN (strongly constrained and appropriately normed semilocal density functional) [11], which has shown promising results for many systems [12,13]. Having a marginal increase in the computational cost, DFT with the SCAN functional uses a xc potential which depends on KS wave functions via a kinetic energy density. However, SCAN still contains significant SIE [12]. arXiv:1805.01805v2 [cond-mat.str-el]

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“…For example, DMFT calculations performed for a low-energy "f -spdf " Hamiltonian comprising s-, p-, dand f -states, and a Hubbard correction for the f -states of this order of magnitude yield good agreement between theory and a vast body of experimental probes [17][18][19][20][21][22][23][24]. Quite embarrassingly, however, cRPA calculations for an f -spdf Hamiltonian, where localized states are constructed for an energy window containing s-, p-, dand f -states but the polarization is constrained to only exclude screening among the f -states, give a ridiculously small value (< 1 eV) [25,26] [27].We argue here that both considering a second shell as correlated and treating the intershell interaction at least in an effective manner are crucial ingredients to remedy this problem. For α-Ce, assuming f -and d-states to be correlated within cRPA, we find an intershell interaction U f d = 1.8 eV, as compared to U f f = 6.5 eV and a negligible intersite V f f = 0.01 eV.…”

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confidence: 99%

Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions

et al. 2017

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The determination of the effective Coulomb interactions to be used in low-energy Hamiltonians for materials with strong electronic correlations remains one of the bottlenecks for parameter-free electronic structure calculations. We propose and benchmark a scheme for determining the effective local Coulomb interactions for charge-transfer oxides and related compounds. Intershell interactions between electrons in the correlated shell and ligand orbitals are taken into account in an effective manner, leading to a reduction of the effective local interactions on the correlated shell. Our scheme resolves inconsistencies in the determination of effective interactions as obtained by standard methods for a wide range of materials, and allows for a conceptual understanding of the relation of cluster model and dynamical mean field-based electronic structure calculations.

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Erratum: Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium [Phys. Rev. B 89, 125110 (2014)]

Cited by 18 publications

References 6 publications

Magnetic structure of UO₂and NpO₂by first-principle methods

Magnetic structure of UO₂and NpO₂by first-principle methods

Hubbard parameters from density-functional perturbation theory

Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions

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Erratum: Screened Coulomb interaction calculations: cRPA implementation and applications to dynamical screening and self-consistency in uranium dioxide and cerium [Phys. Rev. B 89, 125110 (2014)]

Cited by 18 publications

References 6 publications

Magnetic structure of UO2and NpO2by first-principle methods

Magnetic structure of UO2and NpO2by first-principle methods

Hubbard parameters from density-functional perturbation theory

Towards a First-Principles Determination of Effective Coulomb Interactions in Correlated Electron Materials: Role of Intershell Interactions

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Product

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Magnetic structure of UO₂and NpO₂by first-principle methods

Magnetic structure of UO₂and NpO₂by first-principle methods