Now showing items 1-1 of 1

    • ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers 

      Blum, Volker; Corsetti, F; Garcia, Ambrosia; Huhn, WP; Jacquelin, M; Jia, W; Lange, B; ... (15 authors) (2017-07-01)
      Solving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially ...