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A possible mechanism for shock-induced failure in aluminium involves atomic vacancies diffusing through the crystal lattice and agglomerating to form voids, which continue to grow, ultimately resulting in ductile fracture. We employ orbital-free density functional theory, a linear-scaling first-principles quantum mechanics method, to study vacancy(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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