Conference Paper

Scalable Parallel Numerical Methods and Software Tools for Material Design.

Source: DBLP

ABSTRACT A new method of solution to the local spin density approximation to the electronic Schrödinger equation is presented. The method is based on an efficient, parallel adaptive multigrid eigenvalue solver. It is shown that adaptivity is both necessary and sufficient to accurately solve the eigenvalue problem near the singularities at the atomic centers. While preliminary, these results suggest that direct real space methods may provide a much needed method for efficiently computing the forces in complex materials.

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    ABSTRACT: Predicting the structural and electronic properties of complex systems is one of the outstanding problems in condensed matter physics. Central to most methods used in molecular dynamics is the repeated solution of large eigenvalue problems. This paper reviews the source of these eigenvalue problems, describes some techniques for solving them, and addresses the difficulties and challenges which are faced. Parallel implementations are also discussed.
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May 16, 2014