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  • 1
    Electronic Resource
    Electronic Resource
    Correlation potentials for the He atom and the hydrogen molecule: A comparison between the correlation factor approach and DFT correlation energy functionals (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 67 (1998), S. 143-156 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Two points about correlation potentials have been dealt with in this article. The first one is related to the shape of some of the most representative correlation potentials applied to the ground state of the He atom. It is shown here that both LDA and two-body density correlation potentials compare well with that obtained through the quantum chemistry definition of correlation energy. This is an interesting result because, in previous works, it had been shown that none of the correlation potentials compared well with the Kohn-Sham one. The gradient-corrected correlation potentials exhibit a very different behavior to that of both exact potentials (quantum chemistry and Kohn-Sham ones). The other question posed here refers to how a reference to the two-body density must modify DFT functionals for the correlation energy, when a multideterminant wave function is needed. This question has been addressed by analyzing the variation of correlation potentials as the bond length of the H2 molecule increases. The results show that an external reference to the two-body density qualitatively improves DFT correlation potentials and also that only those functionals explicitly depending on two-body density can give the quantitative correct trends.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 67: 143-156, 1998
    Additional Material: 8 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
  • 2
    Electronic Resource
    Electronic Resource
    Self-consistent field calculations using two-body density functionals for correlation energy component: I. Atomic systems (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 1887-1898 
    Details
    ISSN: 0192-8651
    Keywords: Hartree-Fock exchange plus correlation functionals SCF calculations ; two-body density ; ionization potentials ; electron affinities ; polarizabilities ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: Self-consistent field calculations are done using two-body density functionals for the correlation energy. The corresponding functional derivatives are obtained and used in pseudo-eigenvalue equations analogous to the Kohn-Sham ones. The examples studied include atomic systems from He to Ar. The values obtained for ionization potentials, electron affinities, dipole polarizabilities, and virial ratios from these calculations are given, and the effect of exchange is addressed. The results obtained are in good agreement with experimental values, and are of the same quality as those given by accurate exchange-correlation functionals.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1887-1898, 1998
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
  • 3
    Electronic Resource
    Electronic Resource
    Self-consistent field calculations using two-body density functionals for correlation energy component: II. Small molecules (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 1899-1908 
    Details
    ISSN: 0192-8651
    Keywords: Hartree-Fock exchange plus correlation functionals SCF calculations ; two-body density ; diatomics ; polyatomics ; equilibrium geometries ; atomization energies ; vibrational frequencies ; dipole moments ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: In part I of this series, self-consistent calculations using two-body density functionals for correlation energy were done and applied to atomic systems, giving very good results. We now apply the same scheme to small molecules. The examples studied include diatomic (H2, Li2, B2, C2, N2, O2, F2, HLi, HBe, HB, HF, and HCl) as well as polyatomic (H2O, NH3, H2O2, and O3) molecules at their ground states. The values reported for equilibrium geometries, atomization energies, vibrational frequencies, and dipole moments are compared with experimental and other theoretical calculations, with good agreement in most cases.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 1899-1908, 1998
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
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