Static and Semistatic Methods

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. 

Using OFDFT, the energy is an explicit functional of the electron density and atomic positions (see preceding section). Therefore, the ground-state electron density and equilibrium positions of the nuclei are found by minimizing the energy  

In Gavini s method, u and R are determined using a predictor-corrector approach 

First-Principles Green s Function Boundary Condition Method 

The quantum atomistic static interface (QuASI) methodology of Tavazza et is inspired by the flexible boundary condition idea (e.g., the 

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