title: PHI: a powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes.
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.
authors: School of Chemistry, Monash University, Clayton, Victoria 3800, Australia. nfchilton@gmail.com
authors: Nicholas F
authors: NF
authors: Chilton
authors: Russell P
authors: RP
authors: Anderson
authors: Lincoln D
authors: LD
authors: Turner
authors: Alessandro
authors: A
authors: Soncini
authors: Keith S
authors: KS
authors: Murray
mesh_terms: D000465:Algorithms; D016880:Anisotropy; D003196:Computer Graphics; D056831:Coordination Complexes / Q000032:analysis*; D004419:Dysprosium / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008345:Manganese / Q000737:chemistry; D011108:Polymers / Q000032:analysis*; D012984:Software; D013816:Thermodynamics; D014584:User-Computer Interface
chemical_list: D056831:Coordination Complexes; D011108:Polymers; D004419:Dysprosium; D008345:Manganese