期刊
PHYSICAL REVIEW B
卷 78, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.054118
关键词
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资金
- NSF PREM [DMR-0611562]
- DOE SciDAC [DE-FC02-06ER25791]
- NSF
- NDSEG foundation
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.
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