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)
In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or institutional repository. Authors requiring further information regarding Elsevier's archiving and manuscript policies are encouraged to visit:
In most cases authors are permitted to post their version of the article (e.g. in Word or Tex form) to their personal website or institutional repository. Authors requiring further information regarding Elsevier's archiving and manuscript policies are encouraged to visit: a r t i c l e i n f o a b s t r a c t Keywords: Orbital-free density functional theory(More)
We derive an analytic form of the Wang-Govind-Carter ͑WGC͒ ͓Wang et al., Phys. Rev. B 60, 16350 ͑1999͔͒ kinetic energy density functional ͑KEDF͒ with the density-dependent response kernel. A real-space aperiodic implementation of the WGC KEDF is then described and used in linear scaling orbital-free density functional theory ͑OF-DFT͒ calculations.
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