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Keywords: Finite-elements Kohn–Sham Density functional theory GÀconvergence a b s t r a c t We present a real-space, non-periodic, finite-element formulation for Kohn–Sham density functional theory (KS-DFT). We transform the original variational problem into a local saddle-point problem, and show its well-posedness by proving the existence of minimizers.… (More)
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Acknowledgements Doctoral dissertations are collections of ideas and knowledge, nurtured in an environment involving many mentors, colleagues, and friends. The work here is no exception. Suryanarayana are thanked for generously giving me their time as well as access to their labs and other resources.