PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes
PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes
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DOI：
10.1002/jcc.23234
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发表时间：
2013-05-15
影响因子：
3
通讯作者：
Murray, Keith S.
中科院分区：
文献类型：
--
作者：
Chilton, Nicholas F.;Anderson, Russell P.;Murray, Keith S.
本文介绍了一个新的程序PHI，它具有计算大自旋系统和复杂轨道简并系统（如d区和f区离子团簇）磁性的能力。该程序可以同时直观地拟合来自多个来源的实验数据，如磁性和光谱数据。PHI是广泛并行化的，可以在对称多处理、单进程多数据或GPU模式下分别使用线程、MPI或GPU模型运行。对于一个给定的问题，PHI被证明是几乎12倍的速度比著名的程序MAGPACK，仅限于可用的硬件。(c)2013 Wiley Periodicals，Inc.
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. (c) 2013 Wiley Periodicals, Inc.