Computational Crystal Structure Prediction: An Introduction

Cai Zhuang Wang*, Christopher Wolverton

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Accurate and efficient computational tools for crystal structure prediction play an important role in accelerating the pace of new materials discovery and technological advances. In the last decade, there has been considerable progress in this area due to advances in both the development of computational algorithms and the rapid growth in the computational power of modern computers. The chapters in this section will describe the development and current status of algorithms and methods for crystal structure prediction and present several successful examples of utilization of these tools for the discovery of materials across a variety of applications.

Original languageEnglish (US)
Title of host publicationHandbook of Materials Modeling
Subtitle of host publicationApplications: Current and Emerging Materials, Second Edition
PublisherSpringer International Publishing
Pages2721-2727
Number of pages7
ISBN (Electronic)9783319446806
ISBN (Print)9783319446790
DOIs
StatePublished - Jan 1 2020

ASJC Scopus subject areas

  • General Physics and Astronomy
  • General Engineering
  • General Chemistry

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