Application of a High Performance Parallel Eigensolver to Electronic Structure Calculations

@article{Sears1998ApplicationOA,
  title={Application of a High Performance Parallel Eigensolver to Electronic Structure Calculations},
  author={Mark P. Sears and Ken Stanley and Greg Henry},
  journal={Proceedings of the IEEE/ACM SC98 Conference},
  year={1998},
  pages={54-54}
}
In this paper we report the development of a very high performance parallel eigensolver based on the portable ScaLAPACK library, and its application to electronic structure calculations in the MP-Quest code. This work was done on ASCI-Red, a supercomputer based on over 4600 dual-processor Pentium Pro nodes at Sandia National Laboratories. We report sustained performance in the code of 605GFlops and peak performance in the eigensolver of 684GFlops. This is comparable to performance obtained from… CONTINUE READING

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