Poster Contributions at the CCP9 Workshop 2004

  1. Ab-Initio studies of structure and magnetic structure in YCo3H5,
    X.Y. Cui, J. Liu, I. Morrison and D.K. Ross
  2. A relativistic optimized potential method (OPM) for magnetic solids
    H. Ebert and A. Perlov
  3. Influence of correlation effects on the spin-resolved VB-XPS
    J. Minar, H. Ebert, L. Cioncel, A. Liechtenstein, C. Nadai and N. Brookes
  4. Electronic structure and bonding in (Mo,Cr)(Si,Al) alloys investigated y X-ray photoelectron spectroscopy and density-functional theory
    D.P. Pankhurst, Z. Yuan, D. Nguyen-Manh, M.L. Abel, G. Shao, J.F. Watts, D.G. Pettifor and P. Tsakiropolous
  5. Ab-initio modelling of high-k oxides
    J. Gavartin, A.S. Foster and A. Shluger
  6. Dynamical properties of poly para-phenylene vinylene
    G. Zheng, S.J. Clark, P.R. Tulip, S. Brand, R.A.Abram
  7. Resolving Discrepencies Concerning the Enthalpy of Formation of Gallium Nitride
    M.C. Gibson, S.J. Clark, St. Brand and R.A.Abram
  8. Generalized Kohn-Sham Theory
    N. Carneiro
  9. Density functional theory study of fullerenes and endohedral fullerenes
    S.M. Lee, D. Nguyen-Manh, G.A.D. Briggs and D.G. Pettifor
  10. Linear-scaling DFT calculations from empirical tight-binding to full plane-wave accuracy
    T. Miyazaki, R. Choudhury, D.R. Bowler and M.J. Gillan
  11. Molecular dynamic calculations of GaN thermodynamic properties
    V. Timon , S. Brand, S J. Clark and R. A. Abram
  12. Self-interaction correction (SIC) in multiple-scattering theory
    M. Lüders, A. Ernst, M. Däne, Z. Szotek, A.Svane, D. Ködderitzsch, W. Hergert, B.L. Györffy, W.M. Temmerman
  13. Ab Initio Calculation of Structure and Phonon Vibration in Ices
    Tsogbadrakh. N. and I. Morrison
  14. Electronic and magnetic properties of the surfaces of hole-doped manganites
    H. Zenia and G.A. Gehring
  15. Electronic structure of UO2 and its point defects: an LSDA+U approach
    Younsuk Yun, Hanchul Kim, Kwangheon Park
  16. Ab Initio Modelling of Complex Hydrogen-bonded Structures using Density Functional Theory
    D. Riley, I. Morrison
  17. Surface Relaxations of SrTiO3
    B. Ringham
  18. GW implementation in multiple scattering theory
    A. Ernst
  19. Electronic properties of magnetic multilayers
    M. Lüders, A.Ernst
  20. Ab initio theory of magnetic X-ray scattering
    P. Strange
  21. First-principles calculation of the effects of structural relaxation on the optical absorption spectra of ruby and alexandrite
    Kazuyoshi Ogasawara, Tomomi Sasaki, Rie Taniguchi, Shinta Watanabe, Takugo Ishii
  22. First Principles Study of the Kondo Effect
    A.I. Duff and J.F. Annett
  23. The multipole compensation method for slab geometry
    F. Tasnadi
  24. Ground state of magnetic nanostructures from ab-initio spin-dynamics: canted magnetism of finite atomic chains on surfaces
    B. Ujfalussy