Screening density functional theory

Electrocatalysis and Catalyst Screening from Density Functional Theory Calculations... 

Greeley J, Nprskov JK. 2007. Large-scale density functional theory-based screening of alloys for hydrogen evolution. Surf Sci 601 1590. 

The GvdW Theory A Density Functional Theory of Adsorption, Surface Tension, and Screening... 

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. 

Rossmeisl J, Greeley J, Karlberg GS. Electrocatalysis and Catalyst Screening from Density Functional Theory Calculations. In Koper M, editor. Fuel cell catalysis a surface science approach. Hoboken, NJ Wiley-VCH 2009. Chapter 3. 

Various theoretical models, such as the excited-atom approach [1] and the thermochemical model [2,3] have been proposed for the determination of these shil ts. A model based on the density-functional theory has been suggested and applied for the analysis of core hole screening in simple metals by Ambladh and von Barth [4] and by Williams and Lang [5]. Spin-polarised density-functional... 

During the last 10-20 years, a large number of efficient theoretical methods for the calculation of linear and nonlinear optical properties have been developed— this development includes semi-empirical, highly correlated ab initio, and density functional theory methods. Many of these approaches will be reviewed in later chapters of this book, and applications will be given that illustrate the merits and limitations of theoretical studies of linear and nonlinear optical processes. It will become clear that theoretical studies today can provide valuable information in Are search for materials with specific nonlinear optical properties. First, there is the possibility to screen classes of materials based on cost and time effective calculations rather then labor intensive synthesis and characterization work. Second, there is Are possibility to obtain a microscopic understanding for the performance of the material—one can investigate the role of individual transition channels, dipole moments, etc., and perform systematic model Improvements by inclusion of the environment, relativistic effects, etc. 

The theory in which the susceptibility is formally defined for jellium surfaces is the time-dependent density functional theory (TDDFT). In this theory, the susceptibility for interacting electrons (also called screened susceptibility) x(q, z, z ) is related to the susceptibility for non-interacting (independent) electrons Xo(q, ta, q z, z ) via the integral equation... 

M. J. Stevens and M. O. Robbins. Density functional theory of ionic screening when do like charges attract Europhys. Lett. 12 91 (1990). 

STA/MAN] Stampfl, C., Mannstadt, W., Asahi, R., Freeman, A. J., Electronic structure and physical properties of early transition metal mononitrides Density-functional theory EDA, GGA, and screened-exchange EDA FEAPW calculations, Phys. Rev. B, 63, (2001),-. Cited on page 196. 

Solvents with vanishing molecular dipole moments but finite higher order multipoles, such as benzene, toluene, or dioxane, can exhibit much higher polarity, as reflected by its influence on the ET energetics, than predicted by the local dielectric theory [228], Full spatially dispersive solvent response formulation is required in this case [27-29, 104, 229-233], There are different approaches to the problem of spatial dispersion. The original formulation by Kornyshev and co-workers [27c, 28] introduces the frequency-dependent screening effect on the basis of heuristic arguments. More recent approaches are based on the density-function theory [104,197],... 

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