Computational Crystal Structure Prediction: An Introduction

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.