Prediction and Calculation of Crystal Structures pp 181-222

Part of the Topics in Current Chemistry book series (TOPCURRCHEM, volume 345) | Cite as

Structure and Stability Prediction of Compounds with Evolutionary Algorithms

  • Benjamin C. Revard
  • William W. Tipton
  • Richard G. Hennig
Chapter

Abstract

Crystal structure prediction is a long-standing challenge in the physical sciences. In recent years, much practical success has been had by framing it as a global optimization problem, leveraging the existence of increasingly robust and accurate free energy calculations. This optimization problem has often been solved using evolutionary algorithms (EAs). However, many choices are possible when designing an EA for structure prediction, and innovation in the field is ongoing. We review the current state of evolutionary algorithms for crystal structure and composition prediction and discuss the details of methodological and algorithmic choices. Finally, we review the application of these algorithms to many systems of practical and fundamental scientific interest.

Keywords

Structure prediction Genetic algorithm Ccrystal structure Energy landscape Heuristic optimization Phase diagram 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2014

Authors and Affiliations

  • Benjamin C. Revard
    • 1
  • William W. Tipton
    • 1
  • Richard G. Hennig
    • 1
  1. 1.Department of Materials Science and EngineeringCornell UniversityIthacaUSA

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