6 research outputs found

    Uniform electron gases

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    We show that the traditional concept of the uniform electron gas (UEG) --- a homogeneous system of finite density, consisting of an infinite number of electrons in an infinite volume --- is inadequate to model the UEGs that arise in finite systems. We argue that, in general, a UEG is characterized by at least two parameters, \textit{viz.} the usual one-electron density parameter ρ\rho and a new two-electron parameter η\eta. We outline a systematic strategy to determine a new density functional E(ρ,η)E(\rho,\eta) across the spectrum of possible ρ\rho and η\eta values.Comment: 8 pages, 2 figures, 5 table

    Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling

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    Computational Enzymology: Insights into Enzyme Mechanism and Catalysis from Modelling

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