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Orbital-corrected orbital-free density functional theory

TitleOrbital-corrected orbital-free density functional theory
Publication TypeJournal Article
Year of Publication2006
AuthorsZhou, BJ, Wang*, YA
JournalJ. Chem. Phys.
Volume124
Pagination081107
Date PublishedFeb
Type of ArticleCommunication
ISBN Number0021-9606
KeywordsALGORITHMS, 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.

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