Electronic structure calculations using Density Functional Theory (DFT)

Can we construct a seamless-mutiscale approach that has quantum mechanical resolution at defect core and is sensitive to long range continuum stresses in materials?

Electronic structure studies of defects using QC-OFDFT multi-million atom calculations

What is the effect of cell-size on the energetics of defects? What is the role of macroscopic deformations on the defect-cores? How do stable prismatic dislocation loops form in metals?