A new variation of an adaptive pseudo-spectral method for solving HF and DFT in 3D and higher equations will be described.  It is less dependent on eigensolvers and is more scalable if the clusters of degenerate eigenvalues are relatively small.  Scaling performance results for beyond 100K cores will be described and analyzed.

Adaptive pseudo-spectral method for solving Hartree-Fock and DFT equations

246th National Meeting (2013)

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