First principles crystal structure prediction

Lewis J. Conway*, Chris J. Pickard, Andreas Hermann*

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

First principles calculations, usually in the shape of density functional theory, are an indispensable component of modern day solid-state inorganic chemistry. Over the past 15 years, those types of calculations have successfully evolved from explanatory to predictive tools. At the heart of this development is the now widely recognized ability of density functional theory to predict, without any input from experiment or recourse to chemical intuition, the crystal structures of inorganic compounds. In this chapter, we begin by presenting arguments why crystal structure prediction works, seemingly against the combinatorial odds, due to the shapes of the potential energy landscapes in crystalline configuration space. We then review the modern approaches used in the field that sample this space, either on a global scale aimed at finding global and metastable minima, or on a local scale aimed at finding nearby minima and transition states. We include an overview of attempts to tailor searches toward desired materials properties, and discuss ongoing work to make structure prediction faster and more efficient. Finally, we give examples from fields where crystal structure prediction is, or could be, a successful driving force for new research avenues, and conclude by pointing toward some of the remaining challenges.
Original languageEnglish
Title of host publicationComprehensive Inorganic Chemistry III (Third Edition)
PublisherScience Direct
Chapter3
Pages393-420
Number of pages28
Volume3
EditionThird
ISBN (Print)978-0-12-823153-1
DOIs
Publication statusPublished - 1 Mar 2023

Keywords / Materials (for Non-textual outputs)

  • Crystal structure prediction
  • Density functional theory
  • Evolutionary algorithms
  • First principles calculations
  • Fitness functions
  • Particle swarm optimization
  • Phase diagrams
  • Potential energy surface
  • Random structure searching

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