Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>and related approximations

McClain, James; Lischner, Johannes; Watson, Thomas J.; Matthews, Devin A.; Ronca, Enrico; Louie, Steven G.; Berkelbach, Timothy C.; Chan, Garnet Kin‐Lic

doi:10.1103/physrevb.93.235139

Cited by 88 publications

(73 citation statements)

References 69 publications

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“…We note that excited states and spectral functions can be calculated in the framework of equation-of-motion coupled cluster theory for solids, yielding excited-state structure factors that are expected to exhibit similar finitesize errors [46]. In metallic systems, the structure factor is still algebraic around G ¼ 0.…”

Section: Discussionmentioning

confidence: 89%

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

et al. 2018

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Modern electronic structure theories can predict and simulate a wealth of phenomena in surface science and solid-state physics. In order to allow for a direct comparison with experiment, such ab initio predictions have to be made in the thermodynamic limit, substantially increasing the computational cost of manyelectron wave-function theories. Here, we present a method that achieves thermodynamic limit results for solids and surfaces using the "gold standard" coupled cluster ansatz of quantum chemistry with unprecedented efficiency. We study the energy difference between carbon diamond and graphite crystals, adsorption energies of water on h-BN, as well as the cohesive energy of the Ne solid, demonstrating the increased efficiency and accuracy of coupled cluster theory for solids and surfaces.

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Section: Discussionmentioning

confidence: 89%

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

et al. 2018

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“…[41,45]. A related approach based on the equation of motion coupledcluster theory has been put forward recently [89].…”

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confidence: 99%

Vertex Corrections for Positive-Definite Spectral Functions of Simple Metals

et al. 2016

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We present a systematic study of vertex corrections in the homogeneous electron gas at metallic densities. The vertex diagrams are built using a recently proposed positive-definite diagrammatic expansion for the spectral function. The vertex function not only provides corrections to the well known plasmon and particle-hole scatterings, but also gives rise to new physical processes such as generation of two plasmon excitations or the decay of the one-particle state into a two-particles-one-hole state. By an efficient Monte Carlo momentum integration we are able to show that the additional scattering channels are responsible for the bandwidth reduction observed in photoemission experiments on bulk sodium, appearance of the secondary plasmon satellite below the Fermi level, and a substantial redistribution of spectral weights. The feasibility of the approach for first-principles band-structure calculations is also discussed.

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“…This is achieved by the GW plus cumulant (GW+C) approach [13,14], where the cumulant expansion of the electron Green's function G is truncated at second order in the screened Coulomb interaction W . GW+C calculations yielded good agreement with experimental photoemission and tunneling spectra in a wide range of physical systems [6][7][8][15][16][17] and also with highly accurate coupled-cluster Green's function calculations [18]. While Green's function methods, such as the GW+C approach, often produce highly accurate results, gaining intuition and insights into the underlying manybody processes can be difficult.…”

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confidence: 76%

Dispersion and line shape of plasmon satellites in one, two, and three dimensions

2016

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Using state-of-the-art many-body Green's function calculations based on the "GW plus cumulant" approach, we analyze the properties of plasmon satellites in the electron spectral function resulting from electron-plasmon interactions in one-, two-and three-dimensional systems. Specifically, we show how their dispersion relation, lineshape and linewidth are related to the properties of the constituent electrons and plasmons. To gain insight into the many-body processes giving rise to the formation of plasmon satellites, we connect the "GW plus cumulant" approach to a many-body wavefunction picture of electron-plasmon interactions and introduce the coupling-strength weighted electron-plasmon joint-density states as a powerful concept for understanding plasmon satellites.

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Spectral functions of the uniform electron gas via coupled-cluster theory and comparison to theGWand related approximations

Cited by 88 publications

References 69 publications

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

Applying the Coupled-Cluster Ansatz to Solids and Surfaces in the Thermodynamic Limit

Vertex Corrections for Positive-Definite Spectral Functions of Simple Metals

Dispersion and line shape of plasmon satellites in one, two, and three dimensions

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