PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynucleard- andf-block complexes
Nicholas F. Chilton
1
,
RUSSELL L. ANDERSON
2
,
Lincoln D. Turner
2
,
A. Soncini
3
,
Keith D. Murray
1
Publication type: Journal Article
Publication date: 2013-02-05
scimago Q1
wos Q2
SJR: 0.933
CiteScore: 6.5
Impact factor: 4.8
ISSN: 01928651, 1096987X
PubMed ID:
23386394
General Chemistry
Computational Mathematics
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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Chilton N. F. et al. PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynucleard- andf-block complexes // Journal of Computational Chemistry. 2013. Vol. 34. No. 13. pp. 1164-1175.
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Chilton N. F., ANDERSON R. L., Turner L. D., Soncini A., Murray K. D. PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynucleard- andf-block complexes // Journal of Computational Chemistry. 2013. Vol. 34. No. 13. pp. 1164-1175.
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TY - JOUR
DO - 10.1002/jcc.23234
UR - https://doi.org/10.1002/jcc.23234
TI - PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynucleard- andf-block complexes
T2 - Journal of Computational Chemistry
AU - Chilton, Nicholas F.
AU - ANDERSON, RUSSELL L.
AU - Turner, Lincoln D.
AU - Soncini, A.
AU - Murray, Keith D.
PY - 2013
DA - 2013/02/05
PB - Wiley
SP - 1164-1175
IS - 13
VL - 34
PMID - 23386394
SN - 0192-8651
SN - 1096-987X
ER -
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@article{2013_Chilton,
author = {Nicholas F. Chilton and RUSSELL L. ANDERSON and Lincoln D. Turner and A. Soncini and Keith D. Murray},
title = {PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynucleard- andf-block complexes},
journal = {Journal of Computational Chemistry},
year = {2013},
volume = {34},
publisher = {Wiley},
month = {feb},
url = {https://doi.org/10.1002/jcc.23234},
number = {13},
pages = {1164--1175},
doi = {10.1002/jcc.23234}
}
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Chilton, Nicholas F., et al. “PHI: A powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynucleard- andf-block complexes.” Journal of Computational Chemistry, vol. 34, no. 13, Feb. 2013, pp. 1164-1175. https://doi.org/10.1002/jcc.23234.