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2019•Bulletin of the American Physical SocietyRequires access

A New Capability for Large-Scale Linear Scaling Kohn Sham DFT Calculations for Materials at High Temperatures

Sébastien Hamel, Mandy Bethkenhagen, John E. Pask, Phanish Suryanarayana, Babak Sadigh

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Key concepts: Kohn–Sham equations, Linear scale, Scaling, Materials science, Scale (ratio), Density functional theory, Statistical physics, Physics

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