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.