Vincent L. Lignères

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The essential challenge in orbital-free density functional theory (OF-DFT) is to construct accurate kinetic energy density functionals (KEDFs) with general applicability (i.e., transferability). During the last decade, several linear-response (LR)-based KEDFs have been proposed. Among them, the Wang-Govind-Carter (WGC) KEDF, containing a density-dependent(More)
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Orbital-free density functional theory OF-DFT is a firstprinciples quantum mechanics method that can be formulated to scale linearly with system size.1 By contrast, KohnSham density functional theory KS-DFT Ref. 2 scales cubically with size initially and can be made to scale linearly in the asymptotic limit. The linear scaling within OF-DFT is achieved by(More)
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