Algorithm Development in Computational Materials Science
Researchers share their views on efforts being made to develop algorithms in computational materials science. The development of solution algorithms will enable the treatment of increasingly complex systems and materials over longer spans of simulated time in an acceptable amount of computational time. The complexity of multiscale and multiphysics models is the key issue, with the goal of improving the representation of the relevant physical and chemical processes being essential. Strategies to achieve this complexity vary from extending existing methods into foreign regimes of length time energy phase space to the coupling of multiple methods, each firmly rooted in its own regime. The hardware and techniques available to the experimental materials scientist have also evolved over time, necessitating algorithms that expand the frontiers of data acquisition and analysis.
J. A. Zimmerman et al., "Algorithm Development in Computational Materials Science," JOM, vol. 66, no. 3, pp. 397, Minerals, Metals and Materials Society, Mar 2014.
The definitive version is available at http://dx.doi.org/10.1007/s11837-013-0846-2
Materials Science and Engineering
Center for High Performance Computing Research
Keywords and Phrases
Materials science; Phase space methods; Algorithm development; Chemical process; Computational materials science; Computational time; Experimental materials; Multi-physics models; Multiple methods; Solution algorithms; Algorithms
International Standard Serial Number (ISSN)
Article - Journal
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