Electronic structure of SrVO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>3</mml:mn></mml:msub></mml:math>within<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>+DMFT

Sakuma, Rei; Werner, Peter; Aryasetiawan, Ferdi

doi:10.1103/physrevb.88.235110

Cited by 73 publications

(74 citation statements)

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“…The first implementations of GW+DMFT have recently been elaborated, with applications to SrVO 3 [17,18] and to systems of adatoms on surfaces [19]. Nevertheless, since the approach is computationally heavy, an important line of research remains the developing and testing of approx-(a) E-mail: vanroeke@cpht.polytechnique.fr (b) E-mail: biermann@cpht.polytechnique.fr imate schemes, and several different simplified schemes [20][21][22] have recently appeared.…”

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Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO ₃ and SrTiO ₃

Roekeghem

Biermann

2014

EPL

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PACS 71.15.-m -Methods of electronic structure calculations PACS 71.27.+a -Strongly correlated electron systems; heavy fermions PACS 71.10.-w -Theories and models of many-electron systems Abstract -We present the first application of a recently proposed electronic structure scheme to transition metal oxides: screened exchange dynamical mean field theory includes non-local exchange beyond the local density approximation and dynamical correlations beyond standard dynamical mean field theory. Our results for the spectral function of SrVO3 are in agreement with available experimental data, including photoemission spectroscopy and thermodynamics. Finally, the 3d 0 compound SrTiO3 serves as a test case to illustrate how the theory reduces to the band structure of standard electronic structure techniques for weakly correlated compounds.Introduction. -Combined density functional many body theories, such as the combination of the local density approximation with dynamical mean field theory ("LDA+DMFT") [1][2][3], have revolutionized the field of first principles electronic structure calculations over the last decade, and many successful applications to materials ranging from simple transition metals [4,5] or f-electron metals [6][7][8] to complex oxides [9,10] have been worked out. Nevertheless, it has also been pointed out that conceptual deficiencies related to the use of the Kohn-Sham band structure or the neglect of dynamical screening effects [11-13] may have practical implications limiting the predictive power of the approach. A more satisfactory approach, formulated entirely in a Green's function language, is the combined many-body perturbation dynamical mean field theory scheme "GW+DMFT" [14][15][16]. The first implementations of GW+DMFT have recently been elaborated, with applications to SrVO 3 [17,18] and to systems of adatoms on surfaces [19]. Nevertheless, since the approach is computationally heavy, an important line of research remains the developing and testing of approx-

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confidence: 99%

Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO ₃ and SrTiO ₃

Roekeghem

Biermann

2014

EPL

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“…While this GW + EDMFT formalism has been tested on simple one-band Hubbard models [14][15][16][17], and several simplified versions have been applied to SrVO 3 [7,10,18,19], a fully self-consistent implementation in an ab initio setting has so far been hampered by the challenges of solving the bosonic selfconsistency loop for multiorbital systems and nontrivial issues related to a proper embedding of the EDMFT calculations into a GW ab initio framework.…”

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“…The constrained random phase approximation (cRPA) [8] provides a systematic way of computing the dynamically screened interaction parameters consistent with the LDA band structure, and the resulting local U (ω) of the DMFT auxiliary system can be efficiently handled by state-of-the-art impurity solvers [9]. These more realistic calculations, however, produce a too strong renormalization of the quasiparticle band [10]. The missing ingredients in the LDA+DMFT + U (ω) approach are the nonlocal self-energy and polarization effects, and the additional screening of the U (ω) resulting from nonlocal Coulomb interactions within the low-energy subspace.…”

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When strong correlations become weak: Consistent merging of GW and DMFT

Boehnke¹,

Nilsson²,

et al. 2016

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The cubic perovskite SrVO 3 is generally considered to be a prototype strongly correlated metal with a characteristic three-peak structure of the d-electron spectral function, featuring a renormalized quasiparticle band in between pronounced Hubbard sidebands. Here we show that this interpretation, which has been supported by numerous "ab initio" simulations, has to be reconsidered. Using a fully self-consistent GW + extended dynamical mean-field theory calculation we find that the screening from nonlocal Coulomb interactions substantially reduces the effective local Coulomb repulsion, and at the same time leads to strong plasmonic effects. The resulting effective local interactions are too weak to produce pronounced Hubbard bands in the local spectral function, while prominent plasmon satellites appear at energies which agree with those of the experimentally observed sidebands. Our results demonstrate the important role of nonlocal interactions and dynamical screening in determining the effective interaction strength of correlated compounds. DOI: 10.1103/PhysRevB.94.201106 SrVO 3 has been considered a prototype strongly correlated metal ever since photoemission and inverse photoemission experiments 20 years ago [1] showed features at energies well outside the renormalized quasiparticle band. These satellites have been explained as Hubbard bands, because they appear in combined density functional + dynamical mean-field theory (LDA+DMFT) [2] simulations when the local Coulomb repulsion is chosen such that the experimentally observed mass renormalization is reproduced (see, e.g., Refs. [3][4][5]). Comparable values for the "Hubbard U " on the order of 5 eV were obtained by constrained local density approximation (LDA) [6,7] and used in DMFT calculations with static local interactions. The constrained random phase approximation (cRPA) [8] provides a systematic way of computing the dynamically screened interaction parameters consistent with the LDA band structure, and the resulting local U (ω) of the DMFT auxiliary system can be efficiently handled by state-of-the-art impurity solvers [9]. These more realistic calculations, however, produce a too strong renormalization of the quasiparticle band [10]. The missing ingredients in the LDA+DMFT + U (ω) approach are the nonlocal self-energy and polarization effects, and the additional screening of the U (ω) resulting from nonlocal Coulomb interactions within the low-energy subspace.A promising scheme, which can treat all these effects in a consistent manner, is the combination of the GW ab initio method [11] and extended DMFT (EDMFT) [12,13]. While this GW + EDMFT formalism has been tested on simple one-band Hubbard models [14][15][16][17], and several simplified versions have been applied to SrVO 3 [7,10,18,19], a fully self-consistent implementation in an ab initio setting has so far been hampered by the challenges of solving the bosonic selfconsistency loop for multiorbital systems and nontrivial issues related to a proper embedding of the EDMFT calculations into a ...

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“…cRPA result and approximating P imp ≈ P GW imp , (3) approximating the double-counting self energy by the local projection of the GW self energy: Σ GW imp ≈ k Σ GW , and (4) solving the DMFT impurity with dynamical U (ω) within the approximative Bose factor Ansatz [109]. In other early works, additional approximations were made: Taranto et al, used a static Hubbard U and circumvented computing a fully frequency-dependent Σ GW [124] (see also below), and Sakuma et al, combined DMFT and GW self energies from independent calculations [125].…”

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confidence: 99%

Merging GW with DMFT and non-local correlations beyond

Tomczak¹,

Liu²,

Toschi³

et al. 2017

Eur. Phys. J. Spec. Top.

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Abstract. We review recent developments in electronic structure calculations that go beyond state-of-the-art methods such as density functional theory (DFT) and dynamical mean field theory (DMFT). Specifically, we discuss the following methods: GW as implemented in the Vienna ab initio simulation package (VASP) with the self energy on the imaginary frequency axis, GW+DMFT, and ab initio dynamical vertex approximation (DΓA). The latter includes the physics of GW, DMFT and non-local correlations beyond, and allows for calculating (quantum) critical exponents. We present results obtained by the three methods with a focus on the benchmark material SrVO 3.

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Electronic structure of SrVO3withinGW+DMFT

Cited by 73 publications

References 58 publications

Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO ₃ and SrTiO ₃

Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO ₃ and SrTiO ₃

When strong correlations become weak: Consistent merging of GW and DMFT

Merging GW with DMFT and non-local correlations beyond

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Electronic structure of SrVO3withinGW+DMFT

Cited by 73 publications

References 58 publications

Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO 3 and SrTiO 3

Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO 3 and SrTiO 3

When strong correlations become weak: Consistent merging of GW and DMFT

Merging GW with DMFT and non-local correlations beyond

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Product

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Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO ₃ and SrTiO ₃

Screened exchange dynamical mean-field theory and its relation to density functional theory: SrVO ₃ and SrTiO ₃