An atomistic/continuum coupling method using enriched bases

Jingrun Chen, Carlos J. García-Cervera, Xiantao Li

Research output: Contribution to journalArticle

3 Scopus citations

Abstract

A common observation from an atomistic to continuum coupling method is that the error is often generated and concentrated near the interface, where the two models are combined. In this paper, a new method is proposed to suppress the error at the interface, and as a consequence, the overall accuracy is improved. The method is motivated by formulating the molecular mechanics model as a two-stage minimization problem. In particular, it is demonstrated that the error at the interface can be considerably reduced when new basis functions are introduced in a Galerkin projection formalism. The improvement of the accuracy is illustrated by two examples. Further, comparison with some quasi-continuum-type methods is provided.

Original languageEnglish (US)
Pages (from-to)766-789
Number of pages24
JournalMultiscale Modeling and Simulation
Volume13
Issue number3
DOIs
StatePublished - Jan 1 2015

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Modeling and Simulation
  • Ecological Modeling
  • Physics and Astronomy(all)
  • Computer Science Applications

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