Computational methods in materials science have made huge strides in recent years and parallel computing methodologies have played a major role in enabling such a progress. The goal of this chapter is to discuss the current state of the art in computational materials science as it stands today, illustrating advances in the development of parallel algorithms and the impact such algorithms have had in the area. The paper is intended to be accessible to a diverse scientific computing audience. The focus of the paper will be the Density Functional Theory methodology and the solution of the eigenvalue problems that are encountered in solving the resulting equations.
|Original language||English (US)|
|Title of host publication||Modeling and Simulation in Science, Engineering and Technology|
|Number of pages||28|
|State||Published - 2020|
|Name||Modeling and Simulation in Science, Engineering and Technology|
Bibliographical noteFunding Information:
The work of the author ?Eric Polizzi? was supported by NSF awards CCF-1510010 and SI2-SSE-1739423. The work of the author ?Yousef Saad? was supported by NSF award CCF-1505970.