Quantum simulation of materials at micron scales and beyond

Qing Peng, Xu Zhang, Linda Hung, Emily A. Carter, Gang Lu

Research output: Contribution to journalArticlepeer-review

34 Scopus citations


We present a multiscale modeling approach that can simulate multimillion atoms effectively via density-functional theory. The method is based on the framework of the quasicontinuum (QC) approach with orbital-free density-functional theory (OFDFT) as its sole energetics formulation. The local QC part is formulated by the Cauchy-Born hypothesis with OFDFT calculations for strain energy and stress. The nonlocal QC part is treated by an OFDFT-based embedding approach, which couples OFDFT nonlocal atoms to local region atoms. The method-QCDFT-is applied to a nanoindentation study of an Al thin film, and the results are compared to a conventional QC approach. The results suggest that QCDFT represents a new direction for the quantum simulation of materials at length scales that are relevant to experiments.

Original languageEnglish (US)
Article number054118
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number5
StatePublished - Aug 21 2008

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics


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