@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 = {

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.

}, isbn = {1573-419690-6764-443-9}, url = {://000238054400366}, author = {Zhou, B. and Y. A. Wang*}, editor = {Simos, T. and Maroulis, G.} }