The atomic-scale finite element method

B. Liu, Y. Huang, H. Jiang, S. Qu, K. C. Hwang

Research output: Contribution to journalArticlepeer-review

274 Scopus citations


The multiscale simulation is important to the development of nanotechnology and to the study of materials and systems across multiple length scales. In order to develop an efficient and accurate multiscale computation method within a unified theoretical framework, we propose an order-N atomic-scale finite element method (AFEM). It is as accurate as molecular mechanics simulations, but is much faster than the widely used order-N2 conjugate gradient method. The combination of AFEM and continuum finite element method provides a seamless multiscale computation method suitable for large scale static problems.

Original languageEnglish (US)
Pages (from-to)1849-1864
Number of pages16
JournalComputer Methods in Applied Mechanics and Engineering
Issue number17-20
StatePublished - May 7 2004
Externally publishedYes


  • Atomic scale
  • Finite element method
  • Multiscale computation
  • Order-N

ASJC Scopus subject areas

  • Computational Mechanics
  • Mechanics of Materials
  • Mechanical Engineering
  • General Physics and Astronomy
  • Computer Science Applications


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