Publication list for members of
E165  Institute of Materials Chemistry
E16503 Theoretical Chemistry
as authors or essentially involved persons
Talks and Poster Presentations
2010  2010
33 records
Talks and Poster Presentations (with ProceedingsEntry)

W. Hetaba, M. StögerPollach, P. Schattschneider, F. Tran, P. Blaha:
"EELS of NiO: an ELNES study using the modified BeckeJohnson potential";
Poster: 7. Workshop on EELS & EFTEM,
Zürich, Schweiz;
10272010
 10292010; in: "Electron Microscopy ETH Zürich (EMEZ)",
(2010),
40.
Talks and Poster Presentations (without ProceedingsEntry)

E. Kabliman:
"Ab initiobased mean field theory of site occupation in binary sigma phases";
Talk: Science College CMS + Vienna Computational Materials Laboratory 2011,
TU Wien;
10182010.

P. Blaha:
"Electronic structure and atomic forces by WIEN2k";
Keynote Lecture: 3rd workshop on abinitio phonon calculations,
Cracow, Poland (invited);
12012010
 12042010.

P. Blaha:
"Challenges of largescale simulations with allelectron methods";
Keynote Lecture: CEAM workshop: How exciting! Handson workshop on excitations in solids employing the EXCITING code,
Lausanne, Schweiz (invited);
11112010
 11172010.

K. Schwarz:
"Electronic structure of solids and surfaces studied with WIEN2k";
Talk: 19th conference on current trends in computational chemistry,
Jackson, MS, USA (invited);
10292010
 10302010.

P. Blaha:
"An overview of P07";
Talk: ViCoM Workshop 2010,
Stadtschlaining;
10282010
 10292010.

E. Kabliman, P. Blaha, K. Schwarz, A. Ruban:
"The atomic site occupancies in the FeCr σphase";
Talk: 17th Int. Conf. Solid Compounds of Transition Elements,
Annecy, France;
09052010
 09102010.

F. Tran, P. Blaha:
"Accurate band gaps of semiconductors and insulators with a semilocal exchangecorrelation potential";
Poster: Ψ_{k}2010 Conference,
Berlin;
09122010
 09162010.

H. Koch, R. Laskowski, P. Blaha:
"Adsorption of gold on the hBN nanomesh";
Talk: Ψ_{k}2010 Conference,
Berlin;
09122010
 09162010.

E. Kabliman, P. Blaha:
"Abinitio study of the stabilization of the misfit layer compound (PbS)_{1.13}TaS_{2}";
Talk: Ψ_{k}2010 Conference,
Berlin;
09122010
 09162010.

E. Kabliman, A. Ruban, P. Blaha, K. Schwarz:
"Disorder and atomic site distributions in the FeCr and other binary alloys with the σphase structure";
Poster: Ψ_{k}2010 Conference,
Berlin;
09122010
 09162010.

P. Blaha, F. Tran, P. Haas:
"Insight and development of GGA functionals for solid state calculations";
Poster: Ψ_{k}2010 Conference,
Berlin;
09122010
 09162010.

R. Laskowski:
"Calculations of L_{2,3} NEXAFS edges";
Poster: Ψ_{k}2010 Conference,
Berlin;
09122010
 09162010.

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);
09132010
 09172010.

K. Schwarz:
"DFT calculations with WIEN2k";
Keynote Lecture: Workshop on Physics of New Materials,
Zürich;
08232010
 08252010.

E. Kabliman, P. Blaha, K. Schwarz:
"Mechanism of stabilization of the misfit layer compound (PbS)_{1.14}TaS_{2}";
Poster: Summerschool on Computational Materials Science,
San Sebastian, Spain;
06282010
 07032010.

R. Laskowski:
"The calculations of the XANES L_{2,3} edges of 3d metals";
Talk: ICAMM 2010,
Nantes;
07082010
 07102010.

F. Tran:
"Accurate band gaps of semiconductors and insulators with a semilocal exchangecorrelation potential";
Talk: ICAMM 2010,
Nantes;
07082010
 07102010.

F. Tran:
"Semilocal, LDA+U and hybrid functionals";
Talk: 17th WIEN2k workshop,
Nantes (invited);
07052010
 07072010.

R. Laskowski:
"Collinear and noncollinear Magnetism, relativistic effects in WIEN2k";
Talk: 17th WIEN2k workshop,
Nantes (invited);
07052010
 07072010.

P. Blaha:
"An overview of the WIEN2k package";
Keynote Lecture: 17th WIEN2k workshop,
Nantes (invited);
07052010
 07072010.

K. Schwarz:
"Density functional theory (DFT) and the concepts of the augmentedplanewave plus local orbitals (APW+lo) method";
Keynote Lecture: 17th WIEN2k workshop,
Nantes (invited);
07052010
 07072010.

P. Blaha:
"DFT functionals and their performance in solids";
Talk: Cecam workshop: Transport Phenomena in Molecular Nanostructures,
Zürich (invited);
06222010
 06252010.

P. Blaha:
"Materials science with WIEN2k: accuracy, efficiency and new features";
Talk: Physikkolloquium der Universität Giessen,
Giessen (invited);
06012010.

P. Blaha, H. Hsu, K. Umemoto, R. Wentzcovitch:
"Spin states and hyperfine interactions of iron in (Mg,Fe)SiO_{3} perovskite under pressure";
Talk: APS March Meeting 2010,
Portland, Oregon;
03152010
 03192010.

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;
03242010
 03262010.

F. Tran, P. Blaha:
"Accurate band gaps of semiconductors and insulators with a semilocal exchangecorrelation potential";
Talk: Theoretical Spectroscopy: DFT and Beyond for real materials; DPG Spring Meeting 2010,
Regensburg, Germany;
03242010
 03262010.

K. Schwarz, P. Blaha:
"Electronic structure of solids using WIEN2k";
Talk: GAMM 2010,
Karlsruhe, Germany (invited);
03222010
 03262010.

P. Blaha:
"DFT based calculations of EELS using WIEN2k";
Keynote Lecture: Frontiers in EELS,
TU Wien, Vienna (invited);
03122010.

K. Schwarz:
"Electronic Structure of Solids with WIEN2k";
Keynote Lecture: 50th Sanibel Symposium,
St.Simons Island, Georgia, USA (invited);
02242010
 03022010.

K. Schwarz:
"How computations revolutionized our understanding of modern materials";
Talk: 25. Workshop "Novel Materials and Superconductivity",
Planneralm, Stmk.;
02202010
 02272010.

P. Blaha:
"The WIEN2k program package";
Keynote Lecture: 25. Workshop "Novel Materials and Superconductivity",
Planneralm (invited);
02202010
 02272010.

K. Schwarz:
"Allelectron theory based on the augmentedplanewave (APW) plus local orbital method";
Keynote Lecture: WEHeraeus School on Physics: Density Functional Theory and its Application in Crystallography,
Aachen, Germany (invited);
02072010
 02112010.