2,341 research outputs found

    Exact density-functional potentials for time-dependent quasiparticles

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    We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero crystal momentum added to a ground-state model semiconductor. The potential is observed to have a highly nonlocal functional dependence on the charge density, in both space and time, giving rise to features entirely lacking in local or adiabatic approximations. The dependence of the non-equilibrium part of the Kohn-Sham electric field on the local current and charge density is identified as a key element of the correct Kohn-Sham functional.Comment: 4 pages, 3 figure

    Electron localisation in static and time-dependent one-dimensional model systems

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    Electron localization is the tendency of an electron in a many-body system to exclude other electrons from its vicinity. Using a new natural measure of localization based on the exact manyelectron wavefunction, we find that localization can vary considerably between different ground-state systems, and can also be strongly disrupted, as a function of time, when a system is driven by an applied electric field. We use our new measure to assess the well-known electron localization function (ELF), both in its approximate single-particle form (often applied within density-functional theory) and its full many-particle form. The full ELF always gives an excellent description of localization, but the approximate ELF fails in time-dependent situations, even when the exact Kohn-Sham orbitals are employed.Comment: 7 pages, 4 figure

    Protein adsorption on heterogeneous surfaces

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    The adsorption of the protein bovine serum albumin from an aqueous solution onto substrata made from pure silica, pure zirconia, and a mixture of the two has revealed that the adsorption behavior of the protein onto the mixture very significantly diverges from the corresponding mean of the behaviors with the pure substrata. A tentative explanation in terms of matching substratum heterogeneity with protein surface heterogeneity is offered
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