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Electronic Structure Calculations on a Real-Space Mesh with Multigrid Acceleration

Published online by Cambridge University Press:  10 February 2011

D. J. Sullivan ,
E. L. Briggs ,
C. J. Brabec  and
J. Bernholc
D. J. Sullivan
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695-8202
E. L. Briggs
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695-8202
C. J. Brabec
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695-8202
J. Bernholc
Affiliation:
Department of Physics, North Carolina State University, Raleigh, NC 27695-8202
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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. We discuss the design of pseudopotentials for real-space grids, and the computation of ionic forces. The technique has been applied to several systems, including an isolated C60 molecule, the wurtzite phase of GaN, a 64-atom cell of GaN with the Ga d-states in valence, and a 443-atom protein. The method has been implemented on both vector and parallel architectures. We also discuss ongoing work on O(N) implementations and solvated biomolecules.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 145
Copyright
Copyright © Materials Research Society 1996

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