PHI: A powerful new program for the analysis of anisotropic monomeric and exchange‐coupled polynuclear d‐ and f‐block complexes |
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| Authors: | Nicholas F Chilton Russell P Anderson Lincoln D Turner Alessandro Soncini Keith S Murray |
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| Institution: | 1. School of Chemistry, Monash University, Clayton, Victoria 3800, Australia;2. School of Physics, Monash University, Clayton, Victoria 3800, Australia;3. School of Chemistry, University of Melbourne, Parkville, Victoria 3010, Australia |
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| Abstract: | A new program, PHI, with the ability to calculate the magnetic properties of large spin systems and complex orbitally degenerate systems, such as clusters of d‐block and f‐block ions, is presented. The program can intuitively fit experimental data from multiple sources, such as magnetic and spectroscopic data, simultaneously. PHI is extensively parallelized and can operate under the symmetric multiprocessing, single process multiple data, or GPU paradigms using a threaded, MPI or GPU model, respectively. For a given problem PHI is been shown to be almost 12 times faster than the well‐known program MAGPACK, limited only by available hardware. © 2013 Wiley Periodicals, Inc. |
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| Keywords: | magnetism fitting program anisotropy exchange coupling d‐block f‐block parallel computing |
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