Quasi-continuum density functional theory

QCDFT Quasi-continuum, density functional theory... 

To bypass the limitations of the Cauchy-Born rule, in 2006, Lu et al. proposed a more involved scheme to couple standard DFT to quasi-continuum calculations. In their method, the part of the system far away from the zone of interest is described using a classical (nonquantum) quasi-continumn approach (see discussion above on QC for details), i.e., considering both local (continuum) and nonlocal (atomistic) terms. Classical potentials (EAM in the applications presented) are used to evaluate the energy within the QC calculations. A third region is considered as well, covering the part of the system that needs a more detailed description. It is in this region that density functional theory is used. 

OFDFT-QC Orbital-free density functional theory, quasi-continuum... 

Prediction of Dislocation Nucleation During Nanoindentation by the Orbital-Free Density Functional Theory Local Quasi-Continuum Method. 

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