Coupled quantum-atomistic and quantum-continuum mechanics methods in materials research

Ashwin Ramasubramaniam, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

24 Scopus citations


The interface of quantum mechanics methods with classical atomistic simulation techniques, such as molecular dynamics and Monte Carlo, continues to be an area of considerable promise and interest. Such coupled quantum-atomistic approaches have been developed and employed, for example, to gain a comprehensive understanding of the energetics, kinetics, and dynamics of chemical processes involving surfaces and interfaces of hard materials. More recently, it has become possible to directly couple first-principles electronic structure techniques to continuum solid mechanics, either on the fly with feedback between length scales or by information passing between length scales. We discuss, with tutorial examples, the merging of quantum mechanics with molecular dynamics and Monte Carlo simulations, as well as quantum-continuum coupled techniques. We illustrate the opportunities offered by incorporation of information from quantum mechanics (reducing assumptions in higher length-scale models) and outline the challenges associated with achieving full predictive capability for the behavior of materials.

Original languageEnglish (US)
Pages (from-to)913-918
Number of pages6
JournalMRS Bulletin
Issue number11
StatePublished - Nov 2007

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry


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