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cond-mat.str-el2008★ 202 cited
Order-N implementation of exact exchange in extended systems
Xifan Wu, Annabella Selloni, Roberto Car
Exact (Hartree Fock) exchange is needed to overcome some of the limitations of local and semilocal approximations of density functional theory (DFT). So far, however, computational…
cond-mat.mtrl-sci2008★ 47 cited
Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences
Xifan Wu, Massimiliano Stengel, Karin M. Rabe +1
We carry out first-principles calculations of the nonlinear dielectric response of short-period ferroelectric superlattices. We compute and store not only the total polarization, b…