@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*}
}
