Journal of Computational Chemistry· 2013Q1
PHI: A powerful new program for the analysis of anisotropic monomeric and exchange‐coupled polynuclear <i>d</i>‐ and <i>f</i>‐block complexes
- 2,017citations
- Q1SCImago
- 2013year
Short summary
A new program, PHI, is presented for calculating magnetic properties of large, complex spin systems (d- and f-block ions), capable of fitting experimental data from multiple sources simultaneously and achieving speeds up to 12x faster than MAGPACK.
AI-generated from the title and abstract; the full text is not read.
Key points
- PHI calculates magnetic properties for large spin systems and orbitally degenerate complexes (d- and f-block ions).
- The program can simultaneously fit experimental data from multiple sources (magnetic, spectroscopic).
- PHI is extensively parallelized and can utilize SMP, SPMD, or GPU paradigms.
- PHI is up to 12 times faster than the MAGPACK program, limited by hardware.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Journal of Computational Chemistry, 2013 · DOI ↗
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Field: Electronic, Optical and Magnetic Materials
Electronic, Optical and Magnetic MaterialsMaterials Science