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• W2024790791 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." @default.
• W2024790791 created "2016-06-24" @default.
• W2024790791 creator A5015726825 @default.
• W2024790791 creator A5056710816 @default.
• W2024790791 date "2006-02-28" @default.
• W2024790791 modified "2023-10-10" @default.
• W2024790791 title "Orbital-corrected orbital-free density functional theory" @default.
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• W2024790791 doi "https://doi.org/10.1063/1.2176610" @default.
• W2024790791 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16512701" @default.
• W2024790791 hasPublicationYear "2006" @default.
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