Publication list for members of
E165 - Institute of Materials Chemistry
E165-03 Theoretical Chemistry
as authors or essentially involved persons
Talks and Poster Presentations
2005 - 2005
33 records
Talks and Poster Presentations (with Proceedings-Entry)
-
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.
-
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.
-
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.
-
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.
-
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.
-
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)
-
P. Blaha:
"Simulations for the BN-nanomesh";
Talk: Nanomesh Steering-Committee,
Zürich/CH (invited);
04-19-2005.
More information
-
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
-
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.
-
P. Blaha:
"WIEN2k calculations for solids";
Talk: Symposium: Theoretical and experimental electronic structure in the solid state,
Bratislava, Slovakia (invited);
12-02-2005.
-
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.
-
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.
-
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.
-
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.
-
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.
-
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.
-
K. Schwarz:
"Referenz IBM e1350-Cluster";
Talk: 1st Education Day / IBM Austria,
Wien (invited);
10-13-2005.
-
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.
-
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.
-
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.
-
K. Schwarz:
"Recent results with WIEN2k";
Talk: International workshop in Computational Materials Science,
Lanzhou, China (invited);
05-23-2005
- 05-25-2005.
-
P. Blaha:
"An overview of the WIEN2k package";
Talk: 11th WIEN2k Workshop: Wien2005,
Kyoto, Japan (invited);
05-15-2005
- 05-19-2005.
-
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.
-
P. Blaha:
"Electronic Structure and Spectroscopy from DFT (WIEN2k) calculations";
Talk: EDGE 2005,
Grundlsee, Austria (invited);
05-01-2005
- 05-05-2005.
-
J. Schweifer:
"W2GRID, a generic Grid infrastructure";
Talk: Scientific Grid-Computing,
TU Wien (invited);
04-22-2005.
-
K. Schwarz:
"Materials science calculations with the Grid enabled WIEN2k";
Talk: Scientific Grid-Computing,
TU Wien (invited);
04-25-2005.
-
P. Blaha:
"Insight into the electronic structure of solids ";
Talk: Universität Nantes, Institut des Matériaux Jean Rouxel,
Nantes, Frankreich (invited);
04-01-2005.
-
P. Blaha:
"Insight into the electronic structure of solids from DFT (WIEN2k) calculations";
Talk: Universität Rennes, Inst. Chemie,
Rennes, Frankreich (invited);
03-30-2005.
-
K. Schwarz:
"Dichtefunktionalrechnungen für interessante Materialprobleme";
Talk: Universität Paderborn, Physikalisches Kolloquium,
Paderborn, Deutschland (invited);
04-14-2005.
-
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.
-
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.
-
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.
-
P. Blaha:
"Physical and structural parameters from DFT calculations";
Talk: Danish Chemical Society - Winter Meeting,
Aarhus, Dk (invited);
01-21-2005.