ELSI: A unified software interface for Kohn-Sham electronic structure solvers

@article{Yu2018ELSIAU,
  title={ELSI: A unified software interface for Kohn-Sham electronic structure solvers},
  author={V. Yu and F. Corsetti and A. Garc{\'i}a and W. Huhn and M. Jacquelin and Weile Jia and B. Lange and L. Lin and Jianfeng Lu and Wenhui Mi and Ali Seifitokaldani and {\'A}. V{\'a}zquez-Mayagoitia and Chao Yang and H. Yang and V. Blum},
  journal={Comput. Phys. Commun.},
  year={2018},
  volume={222},
  pages={267-285}
}
Abstract 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 all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn–Sham eigenvalue problem. Currently supported… Expand
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