TY - JOUR
T1 - PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexes
AU - Chilton, Nicholas F.
AU - Anderson, Russell P.
AU - Turner, Lincoln D.
AU - Soncini, Alessandro
AU - Murray, Keith S.
PY - 2013/5/15
Y1 - 2013/5/15
N2 - 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.
AB - 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.
U2 - 10.1002/jcc.23234
DO - 10.1002/jcc.23234
M3 - Article
SN - 0192-8651
VL - 34
SP - 1164
EP - 1175
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 13
ER -