Title | Orbital-corrected orbital-free density functional theory |
Publication Type | Journal Article |
Year of Publication | 2006 |
Authors | Zhou, BJ, Wang*, YA |
Journal | J. Chem. Phys. |
Volume | 124 |
Pagination | 081107 |
Date Published | Feb |
Type of Article | Communication |
ISBN Number | 0021-9606 |
Keywords | ALGORITHMS, ELECTRON-GAS, FULL WEIZSACKER CORRECTION, KINETIC-ENERGY FUNCTIONALS, metals, PSEUDOPOTENTIALS, SYSTEMS, TESTS |
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. |
URL | <Go to ISI>://000235663300007 |