Enhancements to the GW space-time method

Steinbeck, Lutz; Rubio, Ángel; Reining, Lucia; Torrent, Marc; White, Ian; Godby, R. W.

doi:10.1016/s0010-4655(99)00466-x

Cited by 77 publications

(82 citation statements)

References 11 publications

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“…Our OEPx(cLDA) calculations were performed with the S/PHI/nX plane-wave pseudopotential code, 14 while for the G 0 W 0 calculations we have employed the gwst spacetime code. 15,16,17 With all operators being treated in real space, we have adapted the gwst code to compute the matrix elements of the screened Coulomb interaction in Eq. 3.…”

mentioning

confidence: 99%

Auger recombination rates in nitrides from first principles

Delaney¹,

Rinke²,

Walle³

2009

Applied Physics Letters

340

204

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We report Auger recombination rates for wurtzite InGaN calculated from first principles densityfunctional and many-body-perturbation theory. Two different mechanisms are examined -inter-and intra-band recombination -that affect different parts of the emission spectrum. In the blue to green spectral region and at room temperature the Auger coefficient can be as large as 2×10 −30 cm 6 s −1 ; in the infrared even larger. Since Auger recombination scales with the cubic power of the free-carrier concentration it becomes an important non-radiative loss mechanism at high current densities. Our results indicate that Auger recombination may be responsible for the loss of quantum efficiency that affects InGaN-based light emitters.

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mentioning

confidence: 99%

Auger recombination rates in nitrides from first principles

Delaney¹,

Rinke²,

Walle³

2009

Applied Physics Letters

340

204

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“…(18) furthermore requires a treatment of the highfrequency tails of G, which can be done easily with the numerical procedures described in Ref. 28. For the homogeneous electron gas, an analytic expression exists for the noninteracting Green function G 0 (r, iτ ) in real space and imaginary time, 29 while the screened Coulomb interaction W 0 (k, iω) in the random-phase approximation is given analytically in reciprocal space by the dynamic Lindhard function.…”

Section: Numerical Resultsmentioning

confidence: 99%

Diagrammatic self-energy approximations and the total particle number

2001

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There is increasing interest in many-body perturbation theory as a practical tool for the calculation of ground-state properties. As a consequence, unambiguous sum rules such as the conservation of particle number under the influence of the Coulomb interaction have acquired an importance that did not exist for calculations of excited-state properties. In this paper we obtain a rigorous, simple relation whose fulfilment guarantees particle-number conservation in a given diagrammatic self-energy approximation. Hedin's G0W0 approximation does not satisfy this relation and hence violates the particle-number sum rule. Very precise calculations for the homogeneous electron gas and a model inhomogeneous electron system allow the extent of the nonconservation to be estimated. 71.45.Gm,71.15.Qe

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“…Resolving the 3s-and 3p-derived bands in ScN with plane-waves thus only requires a cutoff of 80 Ry [34] and makes ScN an ideal candidate for constructing a comparison between LDA + 0 0 G W and OEPx(cLDA) + 0 0 G W calculations. However, the negative LDA band gap (see Table 4) impedes the direct application of the LDA + 0 0 G W formalism with our GW code, since in its current implementation [112][113][114] a clear separation between conduction and valence bands is required. Therefore, an indirect approach is adopted.…”

Section: D-electron Binding Energiesmentioning

confidence: 99%

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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1 Introduction Density functional theory (DFT) has contributed significantly to our present understanding of a wide range of materials and their properties. As quantummechanical theory of the density and the total energy, it provides an atomistic description from first principles and is, in the local-density or generalized gradient approximation (LDA and GGA), applicable to polyatomic systems containing up to several thousand atoms. However, a combination of three factors limits the applicability of LDA and GGA to a range of important materials and interesting phenomena. They are approximate (jellium-based) exchange-correlation functionals, which suffer from incomplete cancellation of artificial self-interaction and lack the discontinuity of the exchange-correlation potential with respect to the number of electrons. As a consequence the Kohn-Sham (KS) single-particle eigenvalue band gap for semiconductors and insulators underestimates the quasiparticle band gap as measured by the difference of ionisation energy (via photoemission spectroscopy (PES)) and electron affinity (via inverse PES (IPES)). This reduces the predictive power for materials whose band gap is not know from experiment and poses a problem for calculations

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Enhancements to the GW space-time method

Cited by 77 publications

References 11 publications

Auger recombination rates in nitrides from first principles

Auger recombination rates in nitrides from first principles

Diagrammatic self-energy approximations and the total particle number

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

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