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Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Talks and Poster Presentations
2010 - 2010

33 records


Talks and Poster Presentations (with Proceedings-Entry)

  1. W. Hetaba, M. Stöger-Pollach, P. Schattschneider, F. Tran, P. Blaha:
    "EELS of NiO: an ELNES study using the modified Becke-Johnson potential";
    Poster: 7. Workshop on EELS & EFTEM, Zürich, Schweiz; 10-27-2010 - 10-29-2010; in: "Electron Microscopy ETH Zürich (EMEZ)", (2010), 40.

Talks and Poster Presentations (without Proceedings-Entry)

  1. E. Kabliman:
    "Ab initio-based mean field theory of site occupation in binary sigma phases";
    Talk: Science College CMS + Vienna Computational Materials Laboratory 2011, TU Wien; 10-18-2010.
  2. P. Blaha:
    "Electronic structure and atomic forces by WIEN2k";
    Keynote Lecture: 3rd workshop on ab-initio phonon calculations, Cracow, Poland (invited); 12-01-2010 - 12-04-2010.
  3. P. Blaha:
    "Challenges of large-scale simulations with all-electron methods";
    Keynote Lecture: CEAM workshop: How exciting! Hands-on workshop on excitations in solids employing the EXCITING code, Lausanne, Schweiz (invited); 11-11-2010 - 11-17-2010.
  4. K. Schwarz:
    "Electronic structure of solids and surfaces studied with WIEN2k";
    Talk: 19th conference on current trends in computational chemistry, Jackson, MS, USA (invited); 10-29-2010 - 10-30-2010.
  5. P. Blaha:
    "An overview of P07";
    Talk: ViCoM Workshop 2010, Stadtschlaining; 10-28-2010 - 10-29-2010.
  6. E. Kabliman, P. Blaha, K. Schwarz, A. Ruban:
    "The atomic site occupancies in the Fe-Cr σ-phase";
    Talk: 17th Int. Conf. Solid Compounds of Transition Elements, Annecy, France; 09-05-2010 - 09-10-2010.
  7. F. Tran, P. Blaha:
    "Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential";
    Poster: Ψk-2010 Conference, Berlin; 09-12-2010 - 09-16-2010.
  8. H. Koch, R. Laskowski, P. Blaha:
    "Adsorption of gold on the h-BN nanomesh";
    Talk: Ψk-2010 Conference, Berlin; 09-12-2010 - 09-16-2010.
  9. E. Kabliman, P. Blaha:
    "Ab-initio study of the stabilization of the misfit layer compound (PbS)1.13TaS2";
    Talk: Ψk-2010 Conference, Berlin; 09-12-2010 - 09-16-2010.
  10. E. Kabliman, A. Ruban, P. Blaha, K. Schwarz:
    "Disorder and atomic site distributions in the Fe-Cr and other binary alloys with the σ-phase structure";
    Poster: Ψk-2010 Conference, Berlin; 09-12-2010 - 09-16-2010.
  11. P. Blaha, F. Tran, P. Haas:
    "Insight and development of GGA functionals for solid state calculations";
    Poster: Ψk-2010 Conference, Berlin; 09-12-2010 - 09-16-2010.
  12. R. Laskowski:
    "Calculations of L2,3 NEXAFS edges";
    Poster: Ψk-2010 Conference, Berlin; 09-12-2010 - 09-16-2010.
  13. P. Blaha:
    "Calculations of Hyperfine parameters in solids based on DFT and using WIEN2k";
    Keynote Lecture: 3rd International Conference on Hyperfine Interactions and Nuclear Quadrupole Interactions, Genf (invited); 09-13-2010 - 09-17-2010.
  14. K. Schwarz:
    "DFT calculations with WIEN2k";
    Keynote Lecture: Workshop on Physics of New Materials, Zürich; 08-23-2010 - 08-25-2010.
  15. E. Kabliman, P. Blaha, K. Schwarz:
    "Mechanism of stabilization of the misfit layer compound (PbS)1.14TaS2";
    Poster: Summerschool on Computational Materials Science, San Sebastian, Spain; 06-28-2010 - 07-03-2010.
  16. R. Laskowski:
    "The calculations of the XANES L2,3 edges of 3d metals";
    Talk: ICAMM 2010, Nantes; 07-08-2010 - 07-10-2010.
  17. F. Tran:
    "Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential";
    Talk: ICAMM 2010, Nantes; 07-08-2010 - 07-10-2010.
  18. F. Tran:
    "Semilocal, LDA+U and hybrid functionals";
    Talk: 17th WIEN2k workshop, Nantes (invited); 07-05-2010 - 07-07-2010.
  19. R. Laskowski:
    "Collinear and non-collinear Magnetism, relativistic effects in WIEN2k";
    Talk: 17th WIEN2k workshop, Nantes (invited); 07-05-2010 - 07-07-2010.
  20. P. Blaha:
    "An overview of the WIEN2k package";
    Keynote Lecture: 17th WIEN2k workshop, Nantes (invited); 07-05-2010 - 07-07-2010.
  21. K. Schwarz:
    "Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method";
    Keynote Lecture: 17th WIEN2k workshop, Nantes (invited); 07-05-2010 - 07-07-2010.
  22. P. Blaha:
    "DFT functionals and their performance in solids";
    Talk: Cecam workshop: Transport Phenomena in Molecular Nanostructures, Zürich (invited); 06-22-2010 - 06-25-2010.
  23. P. Blaha:
    "Materials science with WIEN2k: accuracy, efficiency and new features";
    Talk: Physikkolloquium der Universität Giessen, Giessen (invited); 06-01-2010.
  24. P. Blaha, H. Hsu, K. Umemoto, R. Wentzcovitch:
    "Spin states and hyperfine interactions of iron in (Mg,Fe)SiO3 perovskite under pressure";
    Talk: APS March Meeting 2010, Portland, Oregon; 03-15-2010 - 03-19-2010.
  25. R. Laskowski, P. Blaha:
    "The calculations of the XANES L edges of 3d compounds";
    Talk: Theoretical Spectroscopy: DFT and Beyond for real materials; DPG Spring Meeting 2010, Regensburg, Germany; 03-24-2010 - 03-26-2010.
  26. F. Tran, P. Blaha:
    "Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential";
    Talk: Theoretical Spectroscopy: DFT and Beyond for real materials; DPG Spring Meeting 2010, Regensburg, Germany; 03-24-2010 - 03-26-2010.
  27. K. Schwarz, P. Blaha:
    "Electronic structure of solids using WIEN2k";
    Talk: GAMM 2010, Karlsruhe, Germany (invited); 03-22-2010 - 03-26-2010.
  28. P. Blaha:
    "DFT based calculations of EELS using WIEN2k";
    Keynote Lecture: Frontiers in EELS, TU Wien, Vienna (invited); 03-12-2010.
  29. K. Schwarz:
    "Electronic Structure of Solids with WIEN2k";
    Keynote Lecture: 50th Sanibel Symposium, St.Simons Island, Georgia, USA (invited); 02-24-2010 - 03-02-2010.
  30. K. Schwarz:
    "How computations revolutionized our understanding of modern materials";
    Talk: 25. Workshop "Novel Materials and Superconductivity", Planneralm, Stmk.; 02-20-2010 - 02-27-2010.
  31. P. Blaha:
    "The WIEN2k program package";
    Keynote Lecture: 25. Workshop "Novel Materials and Superconductivity", Planneralm (invited); 02-20-2010 - 02-27-2010.
  32. K. Schwarz:
    "All-electron theory based on the augmented-plane-wave (APW) plus local orbital method";
    Keynote Lecture: WE-Heraeus School on Physics: Density Functional Theory and its Application in Crystallography, Aachen, Germany (invited); 02-07-2010 - 02-11-2010.