@article {1653, title = {Orbital-corrected orbital-free density functional theory}, journal = {J. Chem. Phys.}, volume = {124}, number = {8}, year = {2006}, note = {ISI Document Delivery No.: 016ZHTimes Cited: 7Cited Reference Count: 51}, month = {Feb}, pages = {081107}, type = {Communication}, abstract = {
A new implementation of density functional theory (DFT), namely orbital-corrected orbital-free (OO) DFT, has been developed. With at most two non-self-consistent iterations, OO-DFT accomplishes the accuracy comparable to fully self-consistent Kohn-Sham DFT as demonstrated by its application on the cubic-diamond Si and the face-centered-cubic Ag systems. Our work provides a new impetus to further improve orbital-free DFT method and presents a robust means to significantly lower the cost associated with general applications of linear-scaling Kohn-Sham DFT methods on large systems of thousands of atoms within different chemical bonding environment.
}, keywords = {ALGORITHMS, ELECTRON-GAS, FULL WEIZSACKER CORRECTION, KINETIC-ENERGY FUNCTIONALS, metals, PSEUDOPOTENTIALS, SYSTEMS, TESTS}, isbn = {0021-9606}, url = {