Electronic-structure methods for materials design

Nicola Marzari*, Andrea Ferretti, Chris Wolverton

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

57 Scopus citations


The accuracy and efficiency of electronic-structure methods to understand, predict and design the properties of materials has driven a new paradigm in research. Simulations can greatly accelerate the identification, characterization and optimization of materials, with this acceleration driven by continuous progress in theory, algorithms and hardware, and by adaptation of concepts and tools from computer science. Nevertheless, the capability to identify and characterize materials relies on the predictive accuracy of the underlying physical descriptions, and on the ability to capture the complexity of realistic systems. We provide here an overview of electronic-structure methods, of their application to the prediction of materials properties, and of the different strategies employed towards the broader goals of materials design and discovery.

Original languageEnglish (US)
Pages (from-to)736-749
Number of pages14
JournalNature materials
Issue number6
StatePublished - Jun 2021

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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