@article {825,
	title = {The calculation of field shift effects in the rotational spectra of heavy metal-containing diatomic molecules using density functional theory: comparison with experiment for the Tl-halides and Pb-chalcogenides},
	journal = {Chemical Physics},
	volume = {298},
	number = {1-3},
	year = {2004},
	note = {ISI Document Delivery No.: 778AHTimes Cited: 11Cited Reference Count: 68},
	month = {Mar},
	pages = {205-212},
	type = {Article},
	abstract = {The electron densities at the Tl nucleus in T1X (where X = F, Cl, Br and I) and at the Pb nucleus in PbY (where Y = O, S, Se, Te) have been calculated using density functional theory. From these quantities the molecular field shift parameter, V-01(i) (i = Pb or Tl), in each diatomic molecule may be derived. The results show a good comparison with experimental data. In the course of this work various other spectroscopic constants have been calculated for these two classes of compounds and in so doing the performance of several model Hamiltonians and basis sets has been evaluated. Using the method developed here, field shift effects in a small number of other heavy metal-containing diatomic molecules have been evaluated and a tentative explanation for the trends observed is given. (C) 2003 Elsevier B.V. All rights reserved.},
	keywords = {BORN-OPPENHEIMER APPROXIMATION, CORRECT ASYMPTOTIC-BEHAVIOR, CORRELATION-ENERGY, DUNHAM COEFFICIENTS, EXCHANGE-CORRELATION FUNCTIONALS, GENERALIZED GRADIENT APPROXIMATION, HYPERFINE CONSTANTS, ISOTOPE DEPENDENCE, ORDER, REGULAR APPROXIMATION, STATES},
	isbn = {0301-0104},
	url = {<Go to ISI>://000189216600022},
	author = {Cooke, S. A. and Gerry, M. C. L. and Chong, D. P.}
}
@article {1050,
	title = {Functional derivative of the universal density functional in Fock space},
	journal = {Phys. Rev. A},
	volume = {70},
	number = {4},
	year = {2004},
	note = {ISI Document Delivery No.: 874AETimes Cited: 16Cited Reference Count: 117},
	month = {Oct},
	pages = {042503},
	type = {Review},
	abstract = {<p>Within the framework of zero-temperature Fock-space density-functional theory (DFT), we prove that the Gateaux functional derivative of the universal density functional, deltaF(lambda)[rho]/deltarho(r)(rho=rho0), at ground-state densities with arbitrary normalizations ((rho(0)(r))=n is an element of R+) and an electron-electron interaction strength lambda, is uniquely defined, but is discontinuous when the number of electrons n becomes an integer, thus providing a mathematically rigorous confirmation for the \&quot;derivative discontinuity\&quot; initially discovered by Perdew et al. [Phys. Rev. Lett. 49, 1691 (1982)]. However, the functional derivative of the exchange-correlation functional is continuous with respect to the number of electrons in Fock space; i.e., there is no \&quot;derivative discontinuity\&quot; for the exchange-correlation functional at an integer electron number. For a ground-state density rho(0,n)(nu,lambda)(r) of an external potential nu(r), we show that deltaF(lambda)[rho]/deltarho(r)\(nu,lambda)(rho=rho0,n)=mu(SM)(n)-nu(r), where the constant mu(SM)(n) is given by the following chain of dependences: rho(0,n)(nu,lambda)(r) bar right arrow [nu] bar right arrow E-0(nu,lambda)(n) bar right arrow mu(SM)(n) = partial derivativeE(0nu,lambda)(k)/partial derivativek\(k=n). Here [nu] is the class of the external potential nu(r) up to a real constant, and mu(SM)(n) is the chemical potential defined according to statistical mechanics. At an integer electron number N, we find that there is no freedom of adding an arbitrary constant to the value of the chemical potential mu(SM)(N), whose exact value is generally not the popular preference of the negative of Mulliken\&rsquo;s electronegativity, - 1/2 (I+A), where I and A are the first ionization potential and the first electron affinity, respectively. In addition, for any external potential converging to the same constant at infinity in all directions, we resolve that mu(SM)(N) =-I. Finally, the equality mu(DFT)=mu(SM)(n) is rigorously derived via an alternative route. where mu(DFT) is the Lagrangian multiplier used to constrain the normalization of the density in the traditional DFT approach.</p>},
	keywords = {CORRECT ASYMPTOTIC-BEHAVIOR, ELECTRONIC SYSTEMS, EXCHANGE-CORRELATION FUNCTIONALS, EXCITATION-ENERGIES, EXTENDED KOOPMANS, GROUND-STATE ENERGIES, HOMOGENEOUS FUNCTIONALS, INTERACTING, KINETIC-ENERGY, KOHN-SHAM EIGENVALUE, OCCUPATION NUMBERS, THEOREM},
	isbn = {1050-2947},
	url = {<Go to ISI>://000225322500039},
	author = {Zahariev, F. E. and Y. A. Wang*}
}
@article {1051,
	title = {Transferable local pseudopotentials derived via inversion of the Kohn-Sham equations in a bulk environment},
	journal = {Phys. Rev. B},
	volume = {69},
	number = {12},
	year = {2004},
	note = {ISI Document Delivery No.: 818QGTimes Cited: 22Cited Reference Count: 142},
	month = {Mar},
	pages = {125109},
	type = {Review},
	abstract = {<p>The lack, of accurate transferable local pseudopotentials represents one of the remaining, barriers to the. general application of orbital-free density functional theory (OF-DFT, a linear scaling technique). Here we report a method to generate high quality ab initio local pseudopotentials (LPS\&rsquo;s) for use in condensed matter DFT calculations. We exploit the first Hohenberg-Kohn theorem, which states that the external potential is, one-to-one mapped to the ground-state electron density. By employing a scheme for inverting the Kohn-Sham (KS) equations due to Wang and Parr, we iteratively solve for the KS effective potential v(eff)(KS)(r) until it reproduces a target density. From v(eff)(KS)(r) we derive a global LPS for the entire system. This global LPS is then further decomposed to obtain an atom-centered LPS. We show that LPS\&rsquo;s,derived from bulk environments are substantially more transferable than those derived from atoms alone. In KS-DFT tests on Si, we show that this bulk-derived LPS can reproduce accurately phase orderings predicted by nonlocal pseudopotentials for both metallic and semiconducting phases. We then tested this LPS in OF-DFT calculations on Si crystals, where we demonstrate that this bulk-derived LPS (BLPS), combined with a linear-response-based kinetic energy density functional with a density-dependent kernel, correctly predicts a diamond structure ground state for Si in an OF-DFT calculation. Other bulk properties, such as defect formation energies and transition pressures are also presented as tests of this BLPS. This approach for deriving LPS\&rsquo;s isolates much of the remaining error in OF-DFT to the kinetic energy density functional, providing means to test new functionals as they become available.</p>},
	keywords = {CORRECT ASYMPTOTIC-BEHAVIOR, ELECTRONIC-STRUCTURE CALCULATIONS, ENERGY-DENSITY FUNCTIONALS, EXCHANGE-CORRELATION POTENTIALS, GROUND-STATE GEOMETRIES, INITIO MOLECULAR-DYNAMICS, KINETIC-ENERGY, NORM-CONSERVING PSEUDOPOTENTIALS, THOMAS-FERMI APPROXIMATION, WAVE-FUNCTIONS},
	isbn = {1098-0121},
	url = {<Go to ISI>://000221259000035},
	author = {Zhou, B. J. and Wang, Y. A. and E. A. Carter*}
}
@article {750,
	title = {DFT calculation of core-electron binding energies},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {133},
	number = {1-3},
	year = {2003},
	note = {ISI Document Delivery No.: 754ZWTimes Cited: 40Cited Reference Count: 70},
	month = {Nov},
	pages = {69-76},
	type = {Article},
	abstract = {A total of 59 core-electron binding energies (CEBEs) were studied with the Amsterdam Density Functional Program (ADF) program and compared with the observed values. The results indicate that a polarized triple-zeta basis set of Slater-type orbitals is adequate for routine assessment of the performance of each method of computation. With such a basis set, seven density functionals were tested. In addition, the performance of 21 energy density functionals were computed from the density calculated with the statistical average of orbital potentials (SAOP). Among all the choices tested, the best density functional for core-electron binding energies of C to F turns out to be the combination of Perdew-Wang (1986) functional for exchange and the Perdew-Wang (1991) functional for correlation, confirming earlier studies based on contracted Gaussian-type orbitals. For this best functional, five Slater-type orbital basis sets were examined, ranging from polarized double-zeta quality to the largest set available in the ADF package. For the best functional with the best basis set, the average absolute deviation (AAD) of the calculated value from experiment is only 0.16 eV (C) 2003 Elsevier B.V. All rights reserved.},
	keywords = {ADF, BASIS-SETS, CEBE, CHEMICAL-SHIFTS, CONJUGATED, core-electron binding energy, CORRECT ASYMPTOTIC-BEHAVIOR, DENSITY-FUNCTIONAL CALCULATION, DFF, ESCA, EXCHANGE-ENERGY, GENERALIZED GRADIENT APPROXIMATION, MOLECULAR CALCULATIONS, MOLECULES, PHOTOELECTRON-SPECTROSCOPY, X-RAY-EMISSION, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000187364200010},
	author = {Takahata, Y. and Chong, D. P.}
}
@article {406,
	title = {Time-dependent density functional study of the static second hyperpolarizability of BB-, NN- and BN-substituted C-60},
	journal = {Chemical Physics Letters},
	volume = {359},
	number = {5-6},
	year = {2002},
	note = {ISI Document Delivery No.: 576XNTimes Cited: 14Cited Reference Count: 33},
	month = {Jun},
	pages = {524-529},
	type = {Article},
	abstract = {In this work we have investigated the effects of substituting carbon atoms with B and N on the second hyperpolarizability of C-60 using time-dependent density functional theory. We have calculated the second hyperpolarizability of the double substitute-doped fullerenes C58NN, C58BB and C58BN. For C-60 only small changes in the second hyperpolarizability were found when doping with either 2B or 2N. However, by doping C-60 with both B and N, creating an donor-acceptor system, an increase in the second hyperpolarizability with about 50\% was found. (C) 2002 Elsevier Science B.V. All rights reserved.},
	keywords = {benzene, CORRECT ASYMPTOTIC-BEHAVIOR, FULLERENES, HARTREE-FOCK, MOLECULAR POLARIZABILITIES, NONLINEAR-OPTICAL-PROPERTIES, PERTURBED},
	isbn = {0009-2614},
	url = {<Go to ISI>://000177032600027},
	author = {Jensen, L. and van Duijnen, P. T. and Snijders, J. G. and Chong, D. P.}
}
