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.


Materials Science and Engineering

Research Center/Lab(s)

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)

1047-4838; 1543-1851

Document Type

Article - Journal

Document Version


File Type





© 2014 Minerals, Metals and Materials Society, All rights reserved.

Publication Date

01 Mar 2014