Many-body local fields theory of quasiparticle properties in a three-dimensional electron liquid

Simion, George; Giuliani, Gabriele F.

doi:10.1103/physrevb.77.035131

Cited by 24 publications

(37 citation statements)

References 52 publications

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“…In particular, our data allows a quantitative comparison of the renormalization factor, Z, with approximate calculations (see table II). The excellent agreement of our results with G 0 W 0 [25,31,32] over the whole metallic density region r s 5, strongly indicates that vertex corrections and self-consistency issues -neither is included in G 0 W 0 -are canceling each other, at least close to the Fermi surface.…”

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confidence: 74%

Momentum Distribution of the Homogeneous Electron Gas

et al. 2011

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We calculate the off-diagonal density matrix of the homogeneous electron gas at zero temperature using unbiased Reptation Monte Carlo for various densities and extrapolate the momentum distribution, and the kinetic and potential energies to the thermodynamic limit. Our results on the renormalization factor allows us to validate approximate G0W0 calculations concerning quasiparticle properties over a broad density region (1 ≤ rs 10) and show that near the Fermi surface, vertex corrections and self-consistency aspects almost cancel each other out. The uniform electron gas (jellium) is one of the most fundamental models for understanding electronic properties in simple metals and semiconductors. Knowledge of its ground state properties, and, in particular, of modifications due to electron correlation are at the heart of all approximate approaches to the many-electron problem in realistic models. Quantum Monte Carlo methods (QMC) [1] have provided the most precise estimates of the correlation energy, electron pair density and structure factor of jellium; basic quantities for constructing and parameterizing the exchange-correlation energy used in density functional theory (DFT) [2].Correlations modify the momentum distribution, n k , of electrons, and introduce deviations from the ideal Fermi-Dirac step-function. The magnitude of the discontinuity at the Fermi surface (k F ), the renormalization factor Z, quantifies the strength of a quasi-particle excitation [3] and plays a fundamental role in Fermi liquid and many-body perturbation theory (GW) for spectral quantities. Whereas the momentum distribution (as well as other spectral information) is inaccessible in current Kohn-Sham DFT formulations, the reduced singleparticle density matrix -the Fourier transform of n k in homogeneous systems -is the basic object in the so-called density-matrix functional theory [4]; these theories rely on knowledge of n k of jellium. Inelastic x-ray scattering measurement of the Compton profile of solid sodium [5] have determined n k , but experiments for elements with different electronic densities are less conclusive.In this paper, we calculate n k for the electron gas (jellium) by QMC in the density region 1 ≤ r s ≤ 10. Here, r s = (4πna 3 B /3) −3 is the Wigner-Seitz density parameter, n is the density, and a B = 2 /me 2 is the Bohr radius. In contrast to previous calculations [6], our calculations are based on more precise backflow (BF) wave functions [7], and a careful extrapolation to the thermodynamic The momentum distribution (n k ) of the unpolarized electron gas for various densities extrapolated to the thermodynamic limit. The inset shows the extrapolation of n k for rs = 5 from a system with N = 54 electrons to the thermodynamic limit, N → ∞,leading to a significant reduction of the renormalization factor Z.limit [8,9]. Similar to the worm algorithm in finite temperature path-integral and lattice Monte Carlo [10, 11], we have extended Reptation Monte Carlo (RMC) [12] to include the off-diagonal density matrix in order to o...

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confidence: 74%

Momentum Distribution of the Homogeneous Electron Gas

et al. 2011

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“…Among several such expressions, perhaps the most widely used in TDDFT calculations [40][41][42][43] is the CDOP formula [44] which provides an accurate representation of the latest QMC data of Moroni and co-workers [45] while also exhibiting the proper asymptotic behavior. It is also relatively simple which makes it very convenient for use in subsequent calculations of the type undertaken here.…”

Section: Local-field Correction (Lfc)mentioning

confidence: 99%

Electron inelastic mean free paths in biological matter based on dielectric theory and local-field corrections

Emfietzoglou

Kyriakou

Abril

et al. 2009

Nuclear Instruments and Methods in Physics Research Section B:

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“…In formal analogy with Eq. ͑13͒, the spin-antisymmetric local-field factor that also behaves correctly at the small-and large-q limits can be approximated as 5,19 …”

Section: Local-field Correctionsmentioning

confidence: 99%

Theoretical study of quasiparticle inelastic lifetimes as applied to aluminum

et al. 2008

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We present a comparative analysis of different microscopic approaches to quasiparticle properties in metals. Aluminum is chosen as an application object, since it exhibits characteristics many of which are well-described in the jellium model. Within this model, we consider how different levels of physical elaboration of the electron-electron interaction affect the imaginary part of the quasiparticle self-energy and the quasiparticle renormalization constant. Also, we present ab initio calculations of the quasiparticle lifetime in crystalline aluminum with the use of both the linear muffin-tin orbital method and the plane-wave pseudopotential theory. To complete the picture of inelastic scattering effects in aluminum, we report first-principles calculations on electron-phonon interaction and on the phonon mediated contribution to the lifetime. The total inelastic lifetime broadening is compared with experimental data known from the literature.

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Many-body local fields theory of quasiparticle properties in a three-dimensional electron liquid

Cited by 24 publications

References 52 publications

Momentum Distribution of the Homogeneous Electron Gas

Momentum Distribution of the Homogeneous Electron Gas

Electron inelastic mean free paths in biological matter based on dielectric theory and local-field corrections

Theoretical study of quasiparticle inelastic lifetimes as applied to aluminum

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