Computational Materials Science and Engineering

Eric Polizzi, Yousef Saad

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

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 languageEnglish (US)
Title of host publicationModeling and Simulation in Science, Engineering and Technology
PublisherBirkhauser
Pages123-150
Number of pages28
DOIs
StatePublished - 2020

Publication series

NameModeling and Simulation in Science, Engineering and Technology
ISSN (Print)2164-3679
ISSN (Electronic)2164-3725

Bibliographical note

Funding 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.

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