84 Hartree-Fock-Slater Method

Ziegler T, Rauk A and Baerends E J 1977 On the calculation of multiplet energies by the Hartree-Fock-Slater method Theor. Chim. Acta 43 261-71... 

Ziegler, T., Rauk, A., Baerends, E. J., 1977, On the Calculation of Multiplet Energies by the Hartree-Fock-Slater Method , Theor. Chim. Acta, 43, 261. 

The so-called Hartree-Fock-Slater method is much more widely utilized, and is a hybrid of the Hartree and Thomas-Fermi-Dirac methods. In this method the direct part of the potential is calculated using the Hartree-Fock approach, whereas the exchange part is approximated by some statistical expression of the model of free electrons. The Slater potential is given by ... 

On extending this idea to a quantitative study of the valence state, ionization radius, which is characteristic of each atom, is the important parameter. When using the Hartree-Fock-Slater method to calculate the ionization radii of non-hydrogen atoms the boundary condition is introduced by multiplying... 

Hartree-Fock-Slater Method for Materials Science... 

Ziegler T, Rauk A, Baerends EJ (1977) Calculation of multiplet energies by Hartree-Fock-Slater method, Theor Chim Acta, 43 261—271... 

K. Fukushima, In H. Adachi, T. Mukoyama, J. Kawai (Eds.), Hartree-Fock-Slater Method for Material Science, Springer, Berlin, Heidelberg, 2006, Chapter 5... 

The field of relativistic quantum chemistry has been reviewed by Pitzer (1.) and by Pyykko (Z ). The results presented here are based on the relativistic Hartree-Fock-Slater method due to Snijders and Baerends (A), augmented in some cases by the recently proposed density functional method by Becke ( ). Our analysis will build on previous studies ( ) due to Ziegler,Snijders and Baerends. 

We used the DV Hartree-Fock-Slater method for TiC, while for UC we used the DV Dirac-Slater (DV-DS) method taking fully relativistic effects into account. The basis functions used were ls-2p for C atom, ls-4p for Ti atom, and ls-7p for U atom. The bond nature of TiC and UC compounds were studied by Mulliken population analysis [6,7]. The details of the nonrelativistic and relativistic DV-Xa molecular orbital methods have been described elsewhere [7,8,9]. 

Hartree-Fock-Slater method (HFS). In this method the inhomc eneous parts of the equations used in the Hartree-Fock method are approximated by a local... 

Relativistic molecular orbital calculations have been performed for the study of the atomic-number dependence of the relativistic effects on chemical bonding by examining the hexafluorides XFg (X=S, Se, Mo, Ru, Rh, Te, W, Re, Os, hr, Pt, U, Np, Pu) and diatomic molecules (CuH, AgH, AuH), using the discrete-variational Dirac-Slater and Hartree-Fock-Slater methods. The conclusions obtained in the present work are sununarized. 

Adachi H, Mukoyama T, Kawai J (2005) Hartree-Fock-Slater method for materials science, the DV-Xa method for design and characterization of materials, vol 84, Springer series in materials science. Springer, Berlin/Heidelberg/New York. ISBN 978-3540245087... 

Figure 2 gives the theoretical values of the atomic scattering factors of indium and phosphorus calculated by the Hartree-Fock-Slater method [9], as well as the experimental values of these factors [1]. 

Adachi H et al (eds) (2006) Hartree-fock-slater method for materials science the DV-X method for design and characterization of materials. Springer, Heidelberg Ashby MF, Jones DRH (1999) An introduction to microstructuies, processing and design. Butter-worth-Heinemann, UK... 

Key words Density functional theory - Discrete variational quantum chemistry - Hartree-Fock-Slater method... 

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