Image states in metal clusters

Rinke, Patrick; Delaney, Kris T.; Garcı́a-González, P.; Godby, R. W.

doi:10.1103/physreva.70.063201

Cited by 39 publications

(42 citation statements)

References 38 publications

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“…The self-energy on the real-frequency axis, required for solving the quasiparticle equation, is obtained by means of analytic continuation. 33 The current implementation has been successfully applied to jellium clusters 34 and light atoms. 7,35 To obtain the quasiparticle energies and wave functions, the quasiparticle equation ͓Eq.…”

Section: Computational Approachmentioning

confidence: 99%

“…For localized systems, the quasiparticle wave functions can differ noticeably from the wave functions of the noninteracting system or in certain cases even have a completely different character, as was demonstrated for image states in small metal clusters. 34 Ground-state total energies were calculated using the Galitskii-Migdal formula 36 transformed to an integral equation over imaginary frequency. This avoids the analytic continuation of the self-energy, which would be unreliable for large frequencies.…”

Section: Computational Approachmentioning

confidence: 99%

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Vertex corrections in localized and extended systems

et al. 2007

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Within many-body perturbation theory, we apply vertex corrections to various closed-shell atoms and to jellium, using a local approximation for the vertex consistent with starting the many-body perturbation theory from a Kohn-Sham Green's function constructed from density-functional theory in the local-density approximation. The vertex appears in two places-in the screened Coulomb interaction W and in the self-energy ⌺-and we obtain a systematic discrimination of these two effects by turning the vertex in ⌺ on and off. We also make comparisons to standard GW results within the usual random-phase approximation, which omits the vertex from both. When a vertex is included for closed-shell atoms, both ground-state and excited-state properties demonstrate little improvement over standard GW. For jellium, we observe marked improvement in the quasiparticle bandwidth when the vertex is included only in W, whereas turning on the vertex in ⌺ leads to an unphysical quasiparticle dispersion and work function. A simple analysis suggests why implementation of the vertex only in W is a valid way to improve quasiparticle energy calculations, while the vertex in ⌺ is unphysical, and points the way to the development of improved vertices for ab initio electronic structure calculations.

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Section: Computational Approachmentioning

confidence: 99%

Section: Computational Approachmentioning

confidence: 99%

Vertex corrections in localized and extended systems

et al. 2007

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“…Many-body perturbation theory in the GW approximation [1][2][3][4][5] is a useful method for describing electronic properties associated with charged excitations, such as fundamental gaps, 1,6 the level alignment at interfaces, [7][8][9][10][11][12][13][14][15][16][17][18] defect charge transition levels, 19 and electronic transport. [20][21][22][23][24][25][26][27] In this approximation the self-energy, which is the product of the one-particle…”

Section: Introductionmentioning

confidence: 99%

Benchmark ofGWmethods for azabenzenes

et al. 2012

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Many-body perturbation theory in the GW approximation is a useful method for describing electronic properties associated with charged excitations. A hierarchy of GW methods exists, starting from non-self-consistent G 0 W 0 , through partial self-consistency in the eigenvalues (evscGW) and in the Green's function (scGW 0 ), to fully self-consistent GW (scGW). Here, we assess the performance of these methods for benzene, pyridine, and the diazines. The quasiparticle spectra are compared to photoemission spectroscopy (PES) experiments with respect to all measured particle removal energies and the ordering of the frontier orbitals. We find that the accuracy of the calculated spectra does not match the expectations based on their level of selfconsistency. In particular, for certain starting points G 0 W 0 and scGW 0 provide spectra in better agreement with the PES than scGW.

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“…The potential energy of the ion in presence of a sphere is the sum of the Coulomb φ C and the self-image φ i terms. The former is given by ϕ C (r ) = ± (Burko 2002;Messina 2002;Rinke et al 2004); where a and q are, respectively, the radius and the charge of the sphere, r is the distance from the center of the sphere, e is the elementary charge (1.60·10 −19 C), ε o is the permittivity of vacuum (8.85·10…”

Section: Theoretical Modelmentioning

confidence: 99%

Single Charging of Nanoparticles by UV Photoionization at High Flow Rates

Hontañón

Kruis

2008

Aerosol Science and Technology

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The feasibility of UV photoionization for single unipolar charging of nanoparticles at flow rates up to 100 l·min −1 is demonstrated. The charging level of the aerosol particles can be varied by adjusting the intensity of the UV radiation. The suitability of a UV photocharger followed by a DMA to deliver monodisperse nanoparticles at high aerosol flow rates has been assessed experimentally in comparison to a radioactive bipolar charger ( 85 Kr, 10 mCi). Monodisperse aerosols with particle sizes in the range of 5 to 25 nm and number concentrations between 10 4 and 10 5 cm −3 have been obtained at flow rates up to 100 l·min −1 with the two aerosol chargers. In terms of output particle concentration, the UV photoionizer performs better than the radioactive ionizer with increasing aerosol flow rate. Aerosol charging in the UV photoionizer is described by means of a photoelectric charging model that relies on an empirical parameter and of a diffusion charging model based on the Fuchs theory. The UV photocharger behaved as a quasiunipolar charger for polydisperse aerosols with particles sizes less than 30 nm and number concentrations ∼10 7 cm −3 . Much reduced diffusion charging was observed in the experiments, with respect to the calculations, likely due to ion losses onto the walls caused by unsteady electric fields in the irradiation region.

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Image states in metal clusters

Cited by 39 publications

References 38 publications

Vertex corrections in localized and extended systems

Vertex corrections in localized and extended systems

Benchmark ofGWmethods for azabenzenes

Single Charging of Nanoparticles by UV Photoionization at High Flow Rates

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