Magnetic Susceptibility Calculations of Complex Magnetic Systems

Nouvelle Gebhart, University of New Mexico

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A parallel implementation of a serial computational chemistry program was created by redistributing the input matrices over multiple processors and by replacing a serial algorithm with a parallel algorithm in order to calculate the eigenvectors and eigenvalues within the program. This chemistry program predicts important magnetic properties for molecules, namely the magnetic susceptibility. The magnetic susceptibility is the key property for determining how well the molecule can act as a single molecule magnet (SMM). The program has benefited so far from parallelization through increased maximum possible problem size although the parallel algorithm has not given the desired high-efficiency performance results.

Abstract Author(s): Nouvelle L. Gebhart, Martin L. Kirk