@article {2688,
	title = {Are the Unconventional Density Variations Really Unconventional?},
	journal = {Int. J. Quantum Chem.},
	volume = {109},
	number = {14},
	year = {2009},
	note = {ISI Document Delivery No.: 507VUTimes Cited: 0Cited Reference Count: 36Zhang, Yu Adam Wang, Yan Alexander6th Congress of the International-Society-for-Theoretical-Chemical-PhysicsJUL 19-24, 2008Vancouver, CANADAInt Soc Theoret Chem PhysSp. Iss. SI},
	month = {Nov},
	pages = {3199-3216},
	type = {Proceedings Paper},
	abstract = {<p>Based on numerical evidence and theoretical arguments, we demonstrate that the unconventional density variations are not really unconventional and should be included in the density variational domain of any ground-state density. As a result, Lieb\&rsquo;s Theorem 3.10 (Lieb, Int J Quantum Chem 1983, 24, 243) is reconfirmed. More specifically, the energy variation delta E-v is of order higher than linear order of the density variation delta n(r) about the ground-state density n(0)(r) of a system with a fixed number of electrons in Hilbert space, whereas delta E-v is of linear order of delta n(r) about the ground-state density of a system with a varied number of electrons in Fock space. The unconventional density variations are not the cause for the linear-order behavior of delta E-v in Fock space and the derivative discontinuity of the total energy. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 109: 3199-3216, 2009</p>},
	keywords = {AMPLITUDES, ATOMIC IONS, density functional theory, density variation, DERIVATIVE, DIFFERENTIAL-EQUATION, DISCONTINUITIES, functional derivative, functional differentiability, functional theory, POTENTIALS, STATE CORRELATION ENERGIES},
	isbn = {0020-7608},
	url = {<Go to ISI>://000270884200005},
	author = {Y. A. Zhang and Y. A. Wang*}
}
@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 {4831,
	title = {Computational study of vertical ionization potentials using density functional theory and Green{\textquoteright}s function methods},
	journal = {Journal of the Chinese Chemical Society},
	volume = {47},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 295BRTimes Cited: 6Cited Reference Count: 44},
	month = {Feb},
	pages = {141-147},
	type = {Article},
	abstract = {Over one hundred vertical ionization potentials (VIPs) were computed using density functional theory (DFT) and Green{\textquoteright}s function (GF) based methods. The DFT approaches include the unrestricted transition state (uTS) and unrestricted diffuse ionization (uDI) approximations using the Becke88-Perdew86 exchange-correlation functional. Green{\textquoteright}s function methods include the outer-valence GF (OVGF) approach, the parametrized GF2 (pGF2), and the parametrized GF2 times screened interaction (pGW2) approximations. DFT computations of IPs using the uTS approximation was found to be nearly as accurate as those predicted using the elaborate OVGF method. The much more computationally efficient uDI approximation provides predictions of moderate accuracy and is recommended for computing IPs for larger molecules. We have observed that the average absolute deviations from a uDI calculation using poorer basis set (DZVP) and poorer geometry (AM1 optimization) is only slightly larger.},
	keywords = {ALGORITHM, APPROXIMATION, density functional theory, ENERGIES, Green{\textquoteright}s function, MOLECULES, PHOTOELECTRON-SPECTRA, POTENTIALS, SPECTROSCOPY, vertical ionization},
	isbn = {0009-4536},
	url = {<Go to ISI>://000085946500016},
	author = {Hu, C. H. and Chong, D. P.}
}
@article {4678,
	title = {Density-functional calculations of molecular electron affinities},
	journal = {Journal of the Brazilian Chemical Society},
	volume = {10},
	number = {5},
	year = {1999},
	note = {ISI Document Delivery No.: 261MCTimes Cited: 8Cited Reference Count: 25},
	month = {Sep-Oct},
	pages = {354-358},
	type = {Article},
	abstract = {Electron affinities of twelve small molecules were calculated by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets 6-31++G**:; 6-311++G**; aug-cc-pVTZ. Outer valence Green{\textquoteright}s function method is also employed for calculation of electron affinities of the molecules. The two most efficient approaches were found to be the combination of (1)B88-P86 with 6-31++G**;: basis set and (2)B3LYP with 6-31++G**:;: The two approaches were employed to calculate electron affinities of some medium size molecules.},
	keywords = {APPROXIMATION, ATOMS, BASIS-SETS, density functional theory, ENERGY, EXCHANGE, GAS, molecular electron affinities, SF4, THERMOCHEMISTRY},
	isbn = {0103-5053},
	url = {<Go to ISI>://000084012100003},
	author = {Takahata, Y. and Chong, D. P.}
}
