Large Scale Electronic Structure Calculations with Multigrid Acceleration

E. L. Briggs; D. J. Sullivan; J. Bernholc

doi:10.1103/physrevb.52.r5471

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Large Scale Electronic Structure Calculations with Multigrid Acceleration

E. L. Briggs·D. J. Sullivan·J. Bernholc

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Abstract

We have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long length scales or high energy cutoffs. The technique has been applied to systems containing up to 100 atoms, including a highly elongated diamond cell, an isolated C$_{60}$ molecule, and a 32-atom cell of GaN with the Ga d-states in valence. The method is well suited for implementation on both vector and massively parallel architectures.

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E. L. Briggs, D. J. Sullivan, J. Bernholc. 1995-06-21. Large Scale Electronic Structure Calculations with Multigrid Acceleration. https://doi.org/10.1103/physrevb.52.r5471

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