most citedAll-electron periodic implementation with numerical atomic orbital basis functions: algorithm and benchmarks

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cs.MS2018

Optimizations of the Eigensolvers in the ELPA Library

P. Kus, A. Marek, S. S. Koecher +6

The solution of (generalized) eigenvalue problems for symmetric or Hermitian matrices is a common subtask of many numerical calculations in electronic structure theory or materials…