Exchange effects on electronic states in jellium clusters

Hansen, Michael Sejer; Nishioka, H.

doi:10.1007/bf01437457

Cited by 14 publications

(9 citation statements)

References 14 publications

(20 reference statements)

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“…HF calculations for spherical sodium clusters within the jellium model were performed by Hansen (1989), Guet and Johnson (1992), and by Hansen and Nishioka (1993). Hansen (1989) investigated the addition of correlations in LI3A.…”

Section: Hartree-fock Calculationsmentioning

confidence: 99%

The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches

1993

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The jellium model of simple metal clusters has enjoyed remarkable empirical success, leading to many theoretical questions. In this review, we first survey the hierarchy of theoretical approximations leading to the model. We then describe the jellium model in detail, including various extensions. One important and useful approximation is the local-density approximation to exchange and correlation effects, which greatly simplifies self-consistent calculations of the electronic structure. Another valuable tool is the semiclassical approximation to the single-particle density matrix, which gives a theoretical framework to connect the properties of large clusters with the bulk and macroscopic surface properties. The physical properties discussed in this review are the ground-state binding energies, the ionization potentials, and the dipole polarizabilities. We also treat the collective electronic excitations from the point of view of the cluster response, including some useful sum rules.

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Section: Hartree-fock Calculationsmentioning

confidence: 99%

The physics of simple metal clusters: self-consistent jellium model and semiclassical approaches

1993

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“…Recent papers showed that ground-state properties, calculated from both LDA-DFT or Hartree-Fock methods, are quite similar, especially the electron density at the cluster surface. 53,54 In fact, as already discussed in Refs. 17͑b͒ ͑see also Fig.…”

Section: Discussionmentioning

confidence: 62%

Pseudopotential effects in alkali clusters by the pseudo-Hamiltonian technique

Lermé

1996

Phys. Rev. B

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Using the pseudo-Hamiltonian technique we investigate nonlocal ion-pseudopotential effects on the dipole strength distribution and the electronic shell structure of alkali clusters. The results obtained for sodium clusters are compared with the predictions of the standard jellium model ͑JM͒ and of models involving reasonable local pseudopotential parametrizations. Some wrong JM predictions-shift of some low magic sizes, insufficient redshift of the surface plasmon frequency relative to the Mie frequency-are corrected, but a noticeable discrepancy remains with regard to the supershell structure. We also provide explicit formulas allowing us to take into account the nonlocal pseudopotential effects in standard JM Kohn-Sham codes very easily, without involving a change of the computational method or time. In the second part of this paper we restore the reliability of the pseudo-Hamiltonian approximation, on which some doubts have been recently cast, because of incorrect predictions concerning the bulk properties of lithium. From a careful analysis of the nonlocal effects in the case of a smoothed ionic background, we show that a specific pseudo-Hamiltonian parametrization has to be systematically selected for ensuring maximum accuracy. We successfully test the suitability of this parametrization in the case of lithium clusters, through a comparison with recently published results obtained in using accurate norm-conserving nonlocal pseudopotentials. ͓S0163-1829͑96͒04943-0͔

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“…[20]. Apparently the method used by Hansen and Nishioka [26] is more accurate, but since we had no problems with obtaining converged results for cluster sizes up to Na 196 , we did not improve further our code. As for the Slater functional, we used a method very similar to the one described in Ref.…”

Section: Resultsmentioning

confidence: 99%