@article {2689,
	title = {Perturbative total energy evaluation in self-consistent field Iterations: Tests on molecular systems},
	journal = {J. Chem. Phys.},
	volume = {130},
	number = {14},
	year = {2009},
	note = {ISI Document Delivery No.: 439HCTimes Cited: 0Cited Reference Count: 24Zhang, Yu Adam Wang, Yan Alexander},
	month = {Apr},
	pages = {144116},
	type = {Article},
	abstract = {<p>The corrected Hohenberg-Kohn-Sham and corrected Harris total energy functionals recently proposed [B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (2008)] have been generalized to the Hartree-Fock method. We have tested the functionals on a few molecular systems and found them to be very useful in accelerating the convergence of the total energy during a self-consistent field process.</p>},
	keywords = {AB-INITIO, CRC, density, density functional theory, ELECTRON-GAS, EXTREMAL PROPERTIES, HF calculations, iterative methods, PERTURBATION THEORY, SCF calculations, SOLIDS, total energy},
	isbn = {0021-9606},
	url = {<Go to ISI>://000265617200018},
	author = {Zhang, Y. A. and Y. A. Wang*}
}
@article {1653,
	title = {Orbital-corrected orbital-free density functional theory},
	journal = {J. Chem. Phys.},
	volume = {124},
	number = {8},
	year = {2006},
	note = {ISI Document Delivery No.: 016ZHTimes Cited: 7Cited Reference Count: 51},
	month = {Feb},
	pages = {081107},
	type = {Communication},
	abstract = {<p>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.</p>},
	keywords = {ALGORITHMS, ELECTRON-GAS, FULL WEIZSACKER CORRECTION, KINETIC-ENERGY FUNCTIONALS, metals, PSEUDOPOTENTIALS, SYSTEMS, TESTS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000235663300007},
	author = {Zhou, B. J. and Y. A. Wang*}
}
