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Scientific Research Through Simulation in Africa: Role of HPC in Computational Material Studies

Received: 21 April 2017     Accepted: 17 May 2017     Published: 6 July 2017
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Abstract

Africa is not investing much in computational materials research. Poor infrastructure in terms of electricity and internet connectivity has made research difficult for computational researchers. High Performing Computers and especially CHPC of South Africa have proven to be a better way of doing research in Africa. It has attracted many researchers in Physics, Chemistry and Biology just to name a few. In these initial studies, LaF3 has been presented as a case study currently being done in CHPC yet miles away from Kenya. With the actual speed achieved and resources used (e.g. twelve times speed and over 20 CPUs). For the lattice parameter for LaF3, the experimental work has given a value of 7.20 Bohr and 7.36 Bohr respectively while our computational results are 7.24 Bohr and 7.37 Bohr respectively. The deviation between experimental and computational proves to be small hence validating our computational research.

Published in International Journal of Materials Science and Applications (Volume 6, Issue 4)
DOI 10.11648/j.ijmsa.20170604.14
Page(s) 190-192
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2017. Published by Science Publishing Group

Keywords

High Performing Computers, Computer Simulations, Lattice Parameter

References
[1] Chpc http://www.top500.org
[2] Researchfundhttp://www.researchfund.go.ke
[3] Nacostihttp://www.nacosti.go.ke
[4] Young David Computational Chemistry:A practical Guide for Applying Techniques to Real world Problem.New York:John Willey &sons pp 322-359 (2001)
[5] K. Lejaeghere et al, Reproducibility in density functionl theory calculations of solids.Science 381 (6280) aad 3000 (2016)
[6] F. Wang, X. G. Liu, Chem. Soc. Rev. 38(2009)976.
[7] S. Scandolo, P. Gannozzi, C. Cavazzoni, S. de Gironcoli, A. Pasquarello, and S. Baroni, Z. kristallogr, 220 pp. 574–579, (2005).
[8] P. Giannozzi, S. Baroni, et al., J. Phys.: Condens. Matter, 21, 395502 (2009)
[9] J. P. Perdew, A. Zunger, Phys. Rev. B 23 (10) (1981) 5048–5079
[10] A. Belzner, H. Schulz, G. Heger, Z. Kristallogr. 209(1994) 239.
Cite This Article
  • APA Style

    Elicah Nafula Wabululu, P. W. O. Nyawere, Daniel Barasa Bem. (2017). Scientific Research Through Simulation in Africa: Role of HPC in Computational Material Studies. International Journal of Materials Science and Applications, 6(4), 190-192. https://doi.org/10.11648/j.ijmsa.20170604.14

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    ACS Style

    Elicah Nafula Wabululu; P. W. O. Nyawere; Daniel Barasa Bem. Scientific Research Through Simulation in Africa: Role of HPC in Computational Material Studies. Int. J. Mater. Sci. Appl. 2017, 6(4), 190-192. doi: 10.11648/j.ijmsa.20170604.14

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    AMA Style

    Elicah Nafula Wabululu, P. W. O. Nyawere, Daniel Barasa Bem. Scientific Research Through Simulation in Africa: Role of HPC in Computational Material Studies. Int J Mater Sci Appl. 2017;6(4):190-192. doi: 10.11648/j.ijmsa.20170604.14

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  • @article{10.11648/j.ijmsa.20170604.14,
      author = {Elicah Nafula Wabululu and P. W. O. Nyawere and Daniel Barasa Bem},
      title = {Scientific Research Through Simulation in Africa: Role of HPC in Computational Material Studies},
      journal = {International Journal of Materials Science and Applications},
      volume = {6},
      number = {4},
      pages = {190-192},
      doi = {10.11648/j.ijmsa.20170604.14},
      url = {https://doi.org/10.11648/j.ijmsa.20170604.14},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20170604.14},
      abstract = {Africa is not investing much in computational materials research. Poor infrastructure in terms of electricity and internet connectivity has made research difficult for computational researchers. High Performing Computers and especially CHPC of South Africa have proven to be a better way of doing research in Africa. It has attracted many researchers in Physics, Chemistry and Biology just to name a few. In these initial studies, LaF3 has been presented as a case study currently being done in CHPC yet miles away from Kenya. With the actual speed achieved and resources used (e.g. twelve times speed and over 20 CPUs). For the lattice parameter for LaF3, the experimental work has given a value of 7.20 Bohr and 7.36 Bohr respectively while our computational results are 7.24 Bohr and 7.37 Bohr respectively. The deviation between experimental and computational proves to be small hence validating our computational research.},
     year = {2017}
    }
    

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    T1  - Scientific Research Through Simulation in Africa: Role of HPC in Computational Material Studies
    AU  - Elicah Nafula Wabululu
    AU  - P. W. O. Nyawere
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    DO  - 10.11648/j.ijmsa.20170604.14
    T2  - International Journal of Materials Science and Applications
    JF  - International Journal of Materials Science and Applications
    JO  - International Journal of Materials Science and Applications
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    PB  - Science Publishing Group
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    AB  - Africa is not investing much in computational materials research. Poor infrastructure in terms of electricity and internet connectivity has made research difficult for computational researchers. High Performing Computers and especially CHPC of South Africa have proven to be a better way of doing research in Africa. It has attracted many researchers in Physics, Chemistry and Biology just to name a few. In these initial studies, LaF3 has been presented as a case study currently being done in CHPC yet miles away from Kenya. With the actual speed achieved and resources used (e.g. twelve times speed and over 20 CPUs). For the lattice parameter for LaF3, the experimental work has given a value of 7.20 Bohr and 7.36 Bohr respectively while our computational results are 7.24 Bohr and 7.37 Bohr respectively. The deviation between experimental and computational proves to be small hence validating our computational research.
    VL  - 6
    IS  - 4
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Author Information
  • Department of Physics, Kenyatta University, Nairobi, Kenya

  • Department of Physical Sciences, Rongo University, Rongo, Kenya

  • Department of Physics, Kenyatta University, Nairobi, Kenya

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