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Publication list for members of
E165 - Institute of Materials Chemistry
E165-TC (Theoretical chemistry)
as authors or essentially involved persons
Talks and Poster Presentations
2005 - 2005

33 records


Talks and Poster Presentations (with Proceedings-Entry)


  1. P. Novak, F. Tran, P. Blaha, K. Schwarz:
    "Exact exchange and hybrid methods for correlated electrons";
    Poster: Psi-k 2005 Conference, Schwäbisch Gmünd, Germany; 09-17-2005 - 09-21-2005; in: "Psi-K 2005 Conference", (2005), 403.

  2. P. Blaha, K. Schwarz, M. Aroyo, J.M. Perez-Mato:
    "Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9";
    Poster: Psi-k 2005 Conference, Schwäbisch Gmünd, Germany; 09-17-2005 - 09-21-2005; in: "Psi-K 2005 Conference", (2005), 296.

  3. K. Schwarz, P. Blaha, D.J. Singh:
    "Geometric frustration, electron instabilities and charge singlets in Y2Nb2O7";
    Poster: Psi-k 2005 Conference, Schwäbisch Gmünd, Germany; 09-17-2005 - 09-21-2005; in: "Psi-K 2005 Conference", (2005), 278.

  4. F. Tran, P. Novak, P. Blaha, K. Schwarz:
    "Implementation of hybrid functionals into WIEN2k";
    Poster: 11th International Conference on Density Functional Theory in Chemistry and Physics, Geneva; 09-11-2005 - 09-15-2005; in: "DFT05", Chimia, 59/7-8 (2005), ISSN: 0009-4293; 428.

  5. K. Schwarz, P. Blaha:
    "Chemical bonding based on Charge Density Calculations for Solids";
    Poster: IUCR 2005, Florence; 08-23-2005 - 08-31-2005; in: "XX Congress of the IUCr", Acta Cryst., A61 (2005), C427.

  6. K. Schwarz, P. Blaha:
    "Crystal structure predictions with WIEN2k";
    Talk: IUCR 2005, Florence (invited); 08-23-2005 - 08-31-2005; in: "XX Congress of the IUCr", Acta Cryst., A61 (2005), C19.


Talks and Poster Presentations (without Proceedings-Entry)


  1. P. Blaha:
    "Simulations for the BN-nanomesh";
    Talk: Nanomesh Steering-Committee, Zürich/CH (invited); 04-19-2005.

    More information

  2. P. Blaha, K. Schwarz, R. Laskowski, T. Gallauner:
    "The BN/Me(111) interface";
    Talk: Nanomesh Steering-Committee, Nottingham/UK (invited); 12-05-2005.

    More information

  3. K. Schwarz:
    "From crystal structure to properties of solids with the grid-enabled WIEN2k";
    Talk: 1st Austrian Grid Symposium, Hagenberg,Austria; 12-01-2005 - 12-02-2005.

  4. P. Blaha:
    "WIEN2k calculations for solids";
    Talk: Symposium: Theoretical and experimental electronic structure in the solid state, Bratislava, Slovakia (invited); 12-02-2005.

  5. K. Schwarz:
    "From crystal structure to properties using WIEN2k";
    Talk: Scientific Computing Challenges in Electronic Structure Computations, Wolfgang Pauli Institut, Univ. Vienna, Austria (invited); 11-09-2005.

  6. K. Schwarz:
    "Charge-, Spin- and Orbital ordering";
    Talk: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA (invited); 10-30-2005 - 11-05-2005.

  7. P. Blaha:
    "Spin-orbit coupling, magnetism and strongly correlated electrons";
    Talk: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA (invited); 10-30-2005 - 11-05-2005.

  8. P. Blaha:
    ""k-point summation, electron temperature and more ..."";
    Talk: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA (invited); 10-30-2005 - 11-05-2005.

  9. P. Blaha:
    "Introduction to the WIEN2k code";
    Talk: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA (invited); 10-30-2005 - 11-05-2005.

  10. K. Schwarz:
    "From APW to LAPW to (L)APW+lo";
    Talk: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA (invited); 10-30-2005 - 11-05-2005.

  11. K. Schwarz:
    "Referenz IBM e1350-Cluster";
    Talk: 1st Education Day / IBM Austria, Wien (invited); 10-13-2005.

  12. V. Pardo, P. Blaha, K. Schwarz, D. Baldomir:
    "Possible non-collinear configurations in BaCoO3";
    Talk: SCES 05 (Strongly correlated electron systems), Wien; 07-26-2005 - 07-30-2005.

  13. K. Schwarz:
    "Large-Scale Applications with WIEN2k open new dimensions in Material Sciences";
    Talk: 11th Aurora plenary meeting, Vienna, Austria (invited); 06-11-2005 - 06-12-2005.

  14. K. Schwarz:
    "DFT and its application to solids using the WIEN2k program";
    Talk: International workshop in Computational Materials Science, Lanzhou, China (invited); 05-23-2005 - 05-25-2005.

  15. K. Schwarz:
    "Recent results with WIEN2k";
    Talk: International workshop in Computational Materials Science, Lanzhou, China (invited); 05-23-2005 - 05-25-2005.

  16. P. Blaha:
    "An overview of the WIEN2k package";
    Talk: 11th WIEN2k Workshop: Wien2005, Kyoto, Japan (invited); 05-15-2005 - 05-19-2005.

  17. K. Schwarz:
    "Density functional theory and the concepts of the augmented-plan-wave plus local orbitals method";
    Talk: 11th WIEN2k Workshop: Wien2005, Kyoto, Japan (invited); 05-15-2005 - 05-19-2005.

  18. P. Blaha:
    "Electronic Structure and Spectroscopy from DFT (WIEN2k) calculations";
    Talk: EDGE 2005, Grundlsee, Austria (invited); 05-01-2005 - 05-05-2005.

  19. J. Schweifer:
    "W2GRID, a generic Grid infrastructure";
    Talk: Scientific Grid-Computing, TU Wien (invited); 04-22-2005.

  20. K. Schwarz:
    "Materials science calculations with the Grid enabled WIEN2k";
    Talk: Scientific Grid-Computing, TU Wien (invited); 04-25-2005.

  21. P. Blaha:
    "Insight into the electronic structure of solids ";
    Talk: Universität Nantes, Institut des Matériaux Jean Rouxel, Nantes, Frankreich (invited); 04-01-2005.

  22. P. Blaha:
    "Insight into the electronic structure of solids from DFT (WIEN2k) calculations";
    Talk: Universität Rennes, Inst. Chemie, Rennes, Frankreich (invited); 03-30-2005.

  23. K. Schwarz:
    "Dichtefunktionalrechnungen für interessante Materialprobleme";
    Talk: Universität Paderborn, Physikalisches Kolloquium, Paderborn, Deutschland (invited); 04-14-2005.

  24. P. Blaha:
    "Frustration, magnetic and orbital ordering in TM-oxides";
    Talk: 2nd International Symposium: New materials with high spin-polarization, Burg Rothenfles/Main, Germany (invited); 02-26-2005 - 02-28-2005.

  25. V. Pardo, J. Rivas, D. Baldomir, P. Blaha, M. Iglesias, K. Schwarz:
    "Magnetic Clusters in the series SrxBa1-xCoO3 described using WIEN2k";
    Poster: 20. Workshop on Novel materials and Superconductivity, Planneralm, Austria; 02-13-2005 - 02-19-2005.

  26. P. Blaha:
    "Phase transitions, orbital and charge ordering in 3d and 4d transition metal oxides";
    Talk: 20. Workshop on Novel materials and Superconductivity, Planneralm, Austria (invited); 02-13-2005 - 02-19-2005.

  27. P. Blaha:
    "Physical and structural parameters from DFT calculations";
    Talk: Danish Chemical Society - Winter Meeting, Aarhus, Dk (invited); 01-21-2005.