The corrected Hohenberg-Kohn-Sham and corrected Harris total energy functionals recently proposed [B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (2008)] have been generalized to the Hartree-Fock method. We have tested the functionals on a few molecular systems and found them to be very useful in accelerating the convergence of the total energy during a self-consistent field process.

}, keywords = {AB-INITIO, CRC, density, density functional theory, ELECTRON-GAS, EXTREMAL PROPERTIES, HF calculations, iterative methods, PERTURBATION THEORY, SCF calculations, SOLIDS, total energy}, isbn = {0021-9606}, url = {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 = {