@inbook {1319,
	title = {Recovering orbital information from orbital-free density functional theory},
	booktitle = {Advances in Computational Methods in Sciences and Engineering 2005, Vols 4 A \& 4 B},
	series = {Lecture Series on Computer and Computational Sciences},
	volume = {4A-4B},
	year = {2005},
	note = {Zhou, Baojing Wang, Yan AlexanderInternational Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005)OCT 21-26, 2005Corinth, GREECE},
	pages = {1458-1461},
	abstract = {<p>Linear-scaling orbital-free density functional theory (OF-DFT) is capable of calculating properties of large systems of thousands of atoms at quantum mechanical level. The major obstacles of OF-DFT lie in the computation of the kinetic energy and the nuclear-electron interaction energy. The latest linear-response based kinetic energy density functional can treat metallic materials in OF-DFT almost as accurate as Kohn-Sham (KS) DFT; however, the present best OF-DFT results for covalent materials still possess large unacceptable errors. We have developed a new linear-scaling method, called orbital-corrected OF-DFT (OO-DFT), to improve OF-DFT by solving the KS equations under a fixed KS effective potential, which is constructed from the electron density obtained from OF-DFT calculations. For covalent materials, OO-DFT corrects errors in OF-DFT with only one iteration of solving the KS equations. Our work paves the way for the general applications of OF-DFT on large systems.</p>},
	isbn = {1573-419690-6764-443-9},
	url = {<Go to ISI>://000238054400366},
	author = {Zhou, B. and Y. A. Wang*},
	editor = {Simos, T. and Maroulis, G.}
}
