Density Functional Theory plasma

The frequency dependence of SHG at simple metal surface has been the focus of a recent theoretical study of Liebsch [100]. Time-dependent density functional theory was used in these calculations. The results suggest that the perpendicular surface contribution to the second harmonic current is found to be significantly larger than had been assumed previously. He also concludes that for 2 a> close to the threshold for electron emission, the self-consistently screened nonlinear electronic response becomes resonantly enhanced, analogous to local field enhancement in the linear response near the bulk plasma frequency. 

Earlier calculation on many electron atomic systems under plasma was performed by Stewart and Pyatt [58], who estimated the variation of IP of several atoms using a finite temperature TF model. Applications of the density functional theory on these systems were reviewed by Gupta and Rajagopal [57], The calculations on many electron systems are mostly concerned with the hot and dense plasmas with the application of the IS model, or from general solutions of the Poisson equation for the potential function. The discussions using the average atom model in Section 3.3, Inferno model of Liberman in 3.4, STA model in 3.5, hydrodynamic model in... 

The photoabsorption spectrum a(co) of a cluster measures the cross-section for electronic excitations induced by an external electromagnetic field oscillating at frequency co. Experimental measurements of a(co) of free clusters in a beam have been reported, most notably for size-selected alkali-metal clusters [4]. Data for size-selected silver aggregates are also available, both for free clusters and for clusters in a frozen argon matrix [94]. The experimental results for the very small species (dimers and trimers) display the variety of excitations that are characteristic of molecular spectra. Beyond these sizes, the spectra are dominated by collective modes, precursors of plasma excitations in the metal. This distinction provides a clear indication of which theoretical method is best suited to analyze the experimental data for the very small systems, standard chemical approaches are required (Cl, coupled clusters), whereas for larger aggregates the many-body perturbation methods developed by the solid-state community provide a computationally more appealing alternative. We briefly sketch two of these approaches, which can be adapted to a DFT framework (1) the random phase approximation (RPA) of Bohm and Pines [95] and the closely related time-dependent density functional theory (TD-DFT) [96], and (2) the GW method of Hedin and Lundqvist [97]. 

Dharma-wardanaMWC, Perrot F Density-functional theory of hydrogen plasmas, Phys Rev A 26(4) 2096-2104, 1982. 

HongX, Hansen JP, Chandler D Density functional theory and freezing of an ion-electron plasma, EPL (Europhys Lett) 26(6) 419, 1994. 

The results of the simple DHH theory outlined here are shown compared with DH results and corresponding Monte Carlo results in Figs. 10-12. Clearly, the major error of the DH theory has been accounted for. The OCP model is greatly idealized but the same hole correction method can be applied to more realistic electrolyte models. In a series of articles the DHH theory has been applied to a one-component plasma composed of charged hard spheres [23], to local correlation correction of the screening of macroions by counterions [24], and to the generation of correlated free energy density functionals for electrolyte solutions [25,26]. The extensive results obtained bear out the hopeful view of the DHH approximation provided by the OCP results shown here. It is noteworthy that in... 

By considering a simple statistical mechanical theory of bulk point plasmas, we aim to elucidate some general convergence characteristics of successive approximation schemes that are often deployed in free energy density functional calculations for Coulomb fluids. Although only a very crude level of theory is discussed here, we suggest that the conclusions are relevant for more sophisticated analyses of ILs. 

The situation is similar to the one encountered in the kinetic theory of dilute plasmas. 510 To lowest order in the density+) the one-particle distribution function of the electrons obeys the Vlasov equation. The next order approximation consists of two coupled equations for the one-particle and two-particle distribution functions. On the other hand, in the kinetic theory of gases Bogolyubovft) has proposed an... 

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