Publikationsliste für
Karlheinz Schwarz
als Autorin / Autor bzw. wesentlich beteiligte Person
289 Datensätze (1986 - 2021)
Die Publikationen der TU Wien sind erst ab dem Jahr 2002 vollzählig in der Publikationsdatenbank enthalten. Publikationen aus den Jahren vor 2002 können, müssen aber nicht in der Datenbank vorhanden sein.
Zeitschriftenartikel
C. Ashman, C. Först, K. Schwarz, P. Blöchl:
"Chemistry of La on the Si(001) surface from first principles";
Physical Review B,
70
(2004),
S. 155330
- 155339.
C. Ashman, C. Först, K. Schwarz, P. Blöchl:
"First-principles calculations of strontium on Si(001)";
Physical Review B,
69
(2004),
S. 075309
- 075321.
S. Berner, M. Corso, R. Widmer, O. Groening, R. Laskowski, P. Blaha, K. Schwarz, A. Goriachko, H. Over, S. Gsell, M. Schreck, H. Sachdev, T. Greber, J. Osterwalder:
"Boron Nitride Nanomesh: Functionality from a Corrugated Monolayer";
Angewandte Chemie - International Edition,
46
(2007),
S. 5115
- 5119.
P. Blaha, H. Hofstätter, O. Koch, R. Laskowski, K. Schwarz:
"Iterative diagonalization in augmented plane wave based methods in electronic structure calculations";
Journal of Computational Physics,
229
(2010),
S. 453
- 460.
P. Blaha, K. Schwarz, P. Novak:
"Electric Field Gradients in Cuprates: Does LDA+U give the Correct Charge Distribution ?";
International Journal of Quantum Chemistry,
101
(2005),
S. 550
- 556.
P. Blaha, K. Schwarz, F. Tran, R. Laskowski, G.K.H. Madsen, L. Marks:
"WIEN2k: An APW+lo program for calculating the properties of solids";
Journal of Chemical Physics,
152
(2020),
S. 074101.
Zusätzliche Informationen
P. Blaha, D.J. Singh, K. Schwarz:
"Geometric Frustration, Electronic Instabilities, and Charge Singlets in Y2Nb2O7";
Physical Review Letters,
93
(2004),
S. 216403.
P. Blöchl, C. Först, C. Ashman, K. Schwarz, A. Huamantinco:
"Molecular design of interfaces based on density-functional simulations";
Zeitschrift für Anorganische und Allgemeine Chemie,
2006
(2006),
S. 2075.
T. Das, X. Rocquefelte, R. Laskowski, L. Lajaunie, S. Jobic, P. Blaha, K. Schwarz:
"Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO4 Material";
Chemistry of Materials,
29
(2017),
S. 3380
- 3386.
Zusätzliche Informationen
M. Divis, J. Peltierová-Vejpravová, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
"The electronic structure and crystal field of RPt3Si (R=Pr, Nd, Sm) compounds";
Physica B: Condensed Matter,
400
(2007),
S. 114
- 118.
Zusätzliche Informationen
M. Divis, J. Rusz, G. Hilscher, H. Michor, P. Blaha, K. Schwarz:
"First Principles Calculation of the Crystal Field Splitting in Rare Earth Borocarbides";
Czechoslovak Journal of Physics,
52
(2002),
S. 283
- 286.
Zusätzliche Informationen
M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
"Magnetic properties of NdNi2B2C from first principles calculations";
Journal of Alloys and Compounds,
403
(2005),
S. 29
- 33.
Zusätzliche Informationen
I. Etxebarria, J.M. Perez-Mato, A. Garcia, P. Blaha, K. Schwarz, J. Rodriguez-Carvajal:
"Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability";
Physical Review B,
72
(2005),
S. 174108.
M. Fischer, T. Malcherek, U. Bismayer, P. Blaha, K. Schwarz:
"Structure and stability of Cd2Nb2O7 and Cd2Ta2O7 explored by ab initio calculations";
Physical Review B,
78
(2008),
S. 014108.
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon";
Microelectronic Engineering,
80
(2005),
S. 402
- 407.
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"The interface between silicon and a high-k oxide";
Nature,
427
(2004),
S. 53
- 56.
C. Först, P. Blöchl, K. Schwarz:
"Heteroepitaxial Growth of High-K Gate Oxides on Silicon: Insights from First-Principles Calculations on Zr on Si(001)";
Computational Materials Science,
27
(2003),
S. 70
- 74.
C. Först, K. Schwarz, P. Blöchl:
"Structural and Electronic Properties of the Interface between the High-k Oxide LaAlO3 and Si(001)";
Physical Review Letters,
95
(2005),
S. 137602.
A. Genoni, L. Bucinsky, N. Claiser, J. Contreras-Garcia, B. Dittrich, P. Dominiak, E. Espinosa, C. Gatti, P. Giannozzi, J. Gillet, D. Jayatilaka, P. Macchi, A. Madsen, L. Massa, C. Matta, K. Merz, P. Nakashima, H. Ott, U. Ryde, K. Schwarz, M. Sierka, S. Grabowsky:
"Quantum Crystallography: Current Developments and Future Perspectives";
Chemistry - A European Journal,
1
(2018),
S. 1
- 2.
Zusätzliche Informationen
G. Gibbs, D. Cox, K. Rosso, A. Kirfel, T. Lippmann, P. Blaha, K. Schwarz:
"Experimental and theoretical bond critical point properties for model electron density distributions for earth materials";
Physics and Chemistry of Minerals,
32
(2005),
S. 114
- 125.
G. Grad, P. Blaha, K. Schwarz, W. Auwarter, T. Greber:
"Density functional theory investigation of the geometric and spintronic structure of h-BN/Ni(111) in view of photoemission and STM experiments";
Physical Review B,
68
(2003),
S. 085404
- 085411.
P. Haas, F. Tran, P. Blaha, K. Schwarz:
"Construction of an optimal GGA functional for molecules and solids";
Physical Review B,
83
(2011),
S. 205117.
P. Haas, F. Tran, P. Blaha, K. Schwarz, R. Laskowski:
"Insight into the performance of GGA functionals for solid-state calculations";
Physical Review B,
80
(2009),
S. 195109.
M. Iglesias, A. M. Rodriguez, P. Blaha, D. Baldomir, M. Pereiro, J. Botana, J. Arias, K. Schwarz:
"Ab initio electronic structure of rare earth orthoferrites";
Journal of Magnetism and Magnetic Materials,
290-291
(2005),
S. 396
- 399.
E. Kabliman, P. Blaha, K. Schwarz:
"Ab initio study of stabilization of the misfit layer compound (PbS)1.14TaS2";
Physical Review B,
82
(2010),
S. 125308.
E. Kabliman, P. Blaha, K. Schwarz, O. Peil, A. Ruban, B. Johansson:
"Configurational thermodynamics of the Fe-Cr σ phase";
Physical Review B,
84
(2011),
S. 184206.
E. Kabliman, P. Blaha, K. Schwarz, A. Ruban, B. Johansson:
"Ab initio-based mean-field theory of the site occupation in the Fe-Cr σ-phase";
Physical Review B,
83
(2011),
S. 092201.
E. Kabliman, A. Ruban, P. Blaha, O. Peil, K. Schwarz:
"Ab Initio Study of Lattice Site Occupancies in Binary Phases Using a Single-Site Mean Field Model";
Applied Sciences,
2
(2012),
S. 654
- 668.
E. Kabliman, A. Ruban, P. Blaha, K. Schwarz:
"The atomic site occupancies in the Fe-Cr σ-phase";
Solid State Phenomena,
170
(2011),
S. 13
- 16.
A. Kirfel, T. Lippmann, P. Blaha, K. Schwarz, D. Cox, K. Rosso, G. Gibbs:
"Electron density distribution and bond critical point properties for forsterite, Mg2SiO4, determined with synchrotron single crystal X-ray diffraction data";
Physics and Chemistry of Minerals,
32
(2005),
S. 301
- 313.
H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
"Adsorption of gold atoms on the h-BN/Rh(111) nanomesh";
Physical Review B,
84
(2011),
S. 245410.
H. Koch, R. Laskowski, P. Blaha, K. Schwarz:
"Adsorption of small gold clusters on the h-BN/Rh(111) nanomesh";
Physical Review B,
86
(2012),
S. 155404.
V. Kochin, J. Davaasambuu, U. Pietsch, K. Schwarz, P. Blaha:
"The atomistic origin of the inverse piezoelectric effect in α-quartz";
Journal of Physics and Chemistry of Solids,
65
(2004),
S. 1967
- 1972.
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"Single-Layer Model of the Hexagonal Boron Nitride nanomesh on the Rh(111) surface";
Physical Review Letters,
98
(2007),
S. 106802.
R. Laskowski, P. Blaha, K. Schwarz:
"Bonding of hexagonal BN to transition metal surfaces: An ab initio density-functional theory study";
Physical Review B,
78
(2008),
S. 045409.
R. Laskowski, P. Blaha, K. Schwarz:
"Charge distribution and chemical bonding in Cu2O";
Physical Review B,
67
(2003),
S. 075102
- 075110.
R. Laskowski, T. Gallauner, P. Blaha, K. Schwarz:
"Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/transition metal(111) interfaces";
Journal of Physics: Condensed Matter,
21
(2009),
S. 104210.
R. Laskowski, G.K.H. Madsen, P. Blaha, K. Schwarz:
"Magnetic structure and electric-field gradients of uranium dioxide: An ab initio study";
Physical Review B,
69
(2004),
S. 140408(R).
S. Lee, T.D. Lee, P. Blaha, K. Schwarz:
"Magnetic and half-metallic properties of the full-Heusler alloys Co2TiX (X=Al,Ga;Si,Ge,Sn;Sb)";
Journal of Applied Physics,
97
(2005),
S. 10C307.
K. Lejaeghere, P. Blaha, K. Schwarz, P. Thunström et al.:
"Reproducibility in density functional theory calculations of solids";
Science,
351
(2016),
S. aad3000.
T. Lippmann, P. Blaha, N. Andersen, H. Poulsen, T. Wolf, J. Schneider, K. Schwarz:
"Charge-density analysis of YBa2Cu3O6.98. Comparison of theoretical and experimental results";
Acta Crystallographica Section A,
59
(2003),
S. 437
- 451.
G.K.H. Madsen, P. Blaha, K. Schwarz:
"On the existence of non-nuclear maxima in simple metals";
Journal of Chemical Physics,
117
(2002),
17;
S. 8030
- 8035.
G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh:
"Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium";
Physical Review B,
68
(2003),
S. 125212
- 125217.
P. Moll, J. Kanter, R. McDonald, F. Balakirev, P. Blaha, K. Schwarz, Z. Bukowski, N. Zhigadlo, S. Katrych, K. Mattenberger, J. Karpinski, B. Batlogg:
"Quantum oscillations of the superconductor LaRu2P2: Comparable mass enhancement λ ~ 1 in Ru and Fe phosphides";
Physical Review B,
84
(2011),
S. 224507.
F. Müller, S. Hüfner, H. Sachdev, R. Laskowski, P. Blaha, K. Schwarz:
"Epitaxial growth of hexagonal boron nitride on Ag(111)";
Physical Review B,
82
(2010),
S. 113406.
F. Murphy-Armando, M. Brehm, P. Steindl, M. Lusk, T. Fromherz, K. Schwarz, P. Blaha:
"Light emission from direct band gap germanium containing split-interstitial defects";
Physical Review B,
103
(2021),
S. 085310.
Zusätzliche Informationen
A. Nagy, K. Schwarz:
"Special Issue "50th Anniversary of the Kohn-Sham Theory-Advances in Density Functional Theory"";
Computation,
4
(2016),
S. 45.
Zusätzliche Informationen
N. Narayanan, D. Mikhailova, A. Senyshyn, D. Trots, R. Laskowski, P. Blaha, K. Schwarz, H. Fuess, H. Ehrenberg:
"Temperature and composition dependence of crystal structures and magnetic and electronic properties of the double perovskites La2-xSrxCoIrO6 (x=0-2)";
Physical Review B,
82
(2010),
S. 024403.
F. Nastos, B. Olejnik, K. Schwarz, J. Sipe:
"Scissors implementation within length-gauge formulations of the frequency-dependent nonlinear optical response of semiconductors";
Physical Review B,
72
(2005),
S. 045223
- 045231.
S. Palacios, R. Iglesias, D. Martínez-Blanco, P. Gorria, M. Perez, J. Blanco, A. Hernando, K. Schwarz:
"High-temperature anti-Invar behavior of γ-Fe precipitates in FexCu1-x solid solutions: Ferromagnetic phases";
Physical Review B,
72
(2005),
S. 172401.
P. Palade, G. Principi, T. Spataru, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys:
"Mössbauer study of LaNiSn and NdNiSn compounds and their deuterides";
Journal of Radioanalytical and Nuclear Chemistry,
266
(2005),
S. 553
- 556.
V. Pardo, P. Blaha, M. Iglesias, D. Baldomir, K. Schwarz, M. Pereiro, J. Botana, J. Arias:
"Bandstructure study of magnetic and orbital order in BaCoO3 ";
Journal of Magnetism and Magnetic Materials,
290-291
(2005),
S. 349
- 352.
V. Pardo, P. Blaha, M. Iglesias, K. Schwarz, D. Baldomir, J. Arias:
"Erratum: Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations [Phys. Rev. B 70, 144422 (2004)]";
Physical Review B,
75
(2007),
S. 59902.
V. Pardo, P. Blaha, M. Iglesias, K. Schwarz, D. Baldomir, J. Arias:
"Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations";
Physical Review B,
70
(2004),
S. 144422.
V. Pardo, P. Blaha, R. Laskowski, D. Baldomir, J. Castro, K. Schwarz, J. Arias:
"Ising-type behavior in the antiferromagnetic phase of BaCoO3 from first principles";
Physical Review B,
76
(2007),
S. 165120.
V. Pardo, P. Blaha, K. Schwarz, D. Baldomir:
"Possible non-collinear magnetic configurations in BaCoO3";
Physica B: Condensed Matter,
378-380
(2006),
S. 556
- 557.
V. Pardo, J. Rivas, D. Baldomir, P. Blaha, K. Schwarz, J. Arias:
"Evidence for magnetic clusters in BaCoO3";
Physical Review B,
70
(2004),
S. 212404.
J.M. Perez-Mato, M. Aroyo, C. Capillas, P. Blaha, K. Schwarz:
"Comment on "Orthorhombic Intermediate State in the Zinc Blende to Rocksalt Transformation Path of SiC at High Pressure";
Physical Review Letters,
90
(2003),
4;
S. 049603.
J.M. Perez-Mato, M. Aroyo, A. Garcia, P. Blaha, K. Schwarz, J. Schweifer, K. Parlinski:
"Competing structural instabilities in the ferroelectric Aurivillius compound SrBi2Ta2O9";
Physical Review B,
70
(2004),
S. 214111.
J.M. Perez-Mato, P. Blaha, K. Parlinski, K. Schwarz, M. Aroyo, L. Elcoro, Z. Izaola:
"Competing instabilities in ferroelectric Aurivillius compounds";
Integrated Ferroelectrics,
62
(2004),
S. 183
- 188.
J.M. Perez-Mato, P. Blaha, K. Schwarz, M. Aroyo, D. Orobengoa, I. Etxebarria, A. Garcia:
"Multiple instabilities in Bi4Ti3O12: A ferroelectric beyond the soft-mode paradigm";
Physical Review B,
77
(2008),
S. 184104.
P. Ravindran, H. Fjellwag, A. Kjekshus, P. Blaha, K. Schwarz, J. Luitz:
"Itinerant metamagnetism amd possible spin transition in LaCoO3 by temperature/hole doping";
Journal of Applied Physics,
91
(2002),
1;
S. 291
- 303.
D. Rettenwander, P. Blaha, R. Laskowski, K. Schwarz, P. Bottke, M. Wilkening, C. Geiger, G. Amthauer:
"DFT Study of the Role of Al3+ in the Fast Ion-Conductor Li7-3xAll3+xLa3Zr2O12 Garnet";
Chemistry of Materials,
26
(2014),
S. 2617
- 2623.
A. Riss, P. Blaha, K. Schwarz, J. Zemann:
"Theoretical explanation of the octahedral distortion in FeF2 and MgF2";
Zeitschrift für Kristallographie,
218
(2003),
S. 585
- 589.
X. Rocquefelte, K. Schwarz, P. Blaha:
"Comment on ``High-Tc Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide´´";
Physical Review Letters,
107
(2011),
S. 23971.
X. Rocquefelte, K. Schwarz, P. Blaha:
"Theoretical investigations of the magnetic exchange interactions in copper(ii) oxides under chemical and physical pressures";
Scientific Reports,
2
(2012),
S. 759.
Zusätzliche Informationen
X. Rocquefelte, K. Schwarz, P. Blaha, S. Kumar, J. van den Brink:
"Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide";
Nature Communications,
4
(2013),
S. 2511.
X. Rocquefelte, M. Whangbo, A. Villesuzanne, S. Jobic, F. Tran, K. Schwarz, P. Blaha:
"Short-range magnetic order and temperature-dependent properties of cupric oxide";
Journal of Physics: Condensed Matter,
22
(2010),
S. 045502.
S. Ryu, S. Das, T. Butz, W. Schmitz, C. Spiel, P. Blaha, K. Schwarz:
"Nuclear quadrupole interaction at 44Sc in the anatase and rutile modifications of TiO2 : Time-differential perturbed-angular-correlation measurements and ab initio calculations";
Physical Review B,
77
(2008),
S. 094124.
K. Schwarz:
"Book review of: Application-Driven Quantum and Statistical Physics. A Short Course for Future Scientists and Engineers. Volume 1: Foundations. Volume 2: Equilibrium; by Jean-Michel Gillet";
Acta Crystallographica Section A,
76
(2020),
S. 267.
K. Schwarz:
"Challenges for Theory and Computation";
Computation,
5
(2017),
S. 49.
K. Schwarz:
"DFT calculations of solids with LAPW and WIEN2k";
Journal of Solid State Chemistry,
176
(2003),
S. 319.
K. Schwarz:
"Materials design of solid electrolytes";
Proceedings of the National Academy of Science of the USA,
103
(2006),
S. 3497.
K. Schwarz:
"Nachruf auf Heinrich Nöth";
Almanach der Österreichischen Akademie (eingeladen),
166
(2017),
S. 321
- 323.
K. Schwarz:
"Nachruf auf Walter Kohn";
Almanach der Österreichischen Akademie (eingeladen),
166
(2017),
S. 293
- 297.
K. Schwarz, P. Blaha:
"Solid state calculations using WIEN2k";
Computational Materials Science,
28
(2003),
S. 259
- 273.
K. Schwarz, P. Blaha, G.K.H. Madsen:
"Electronic structure calculations of solids using the WIEN2k package for material sciences";
Computer Physics Communications,
147
(2002),
S. 71
- 76.
K. Schwarz, P. Blaha, S. Trickey:
"Electronic structure of solids with WIEN2k";
Molecular Physics (eingeladen),
108
(2010),
S. 3147
- 3166.
K. Schwarz, R. Breitling, C. Allen:
"Computation: A New Open Access Journal of Computational Chemistry, Computational Biology and Computational Engineering";
Computation,
1
(2013),
S. 27
- 30.
K. Schwarz, L. Sham, A. Mattsson, M. Scheffler:
"Obituary for Walter Kohn (1923-2016)";
Computation,
4
(2016),
S. 40.
Zusätzliche Informationen
I. Sergienko, V. Keppens, M. McGuire, R. Jin, J. He, S. Curnoe, B. Sales, P. Blaha, D.J. Singh, K. Schwarz, D. Mandrus:
"Metallic "Ferroelectricity" in the Pyrochlore Cd2Re2O7";
Physical Review Letters,
92
(2004),
S. 065501
- 065504.
S. Sferco, P. Blaha, K. Schwarz:
"Deep multilayer relaxations on the Al(001) surface: Ab initio all-electron calculations";
Physical Review B,
76
(2007),
S. 075428.
D.J. Singh, P. Blaha, K. Schwarz, J.O. Sofo:
"Electronic structure of the pyrochlore metals Cd2Os2O7 and Cd2Re2O7";
Physical Review B,
65
(2002),
S. 155109
- 155117.
T. Spataru, P. Palade, G. Principi, P. Blaha, K. Schwarz, V. Kuncser, S. Lo Russo, S. Dal Toe, V. Yartys:
"The nature of the hydrogen bond in the LaNiSnH2 and NdNiSnH";
Journal of Chemical Physics,
122
(2005),
S. 124703.
C. Spiel, P. Blaha, K. Schwarz:
"Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe2O5";
Physical Review B,
79
(2009),
S. 115123.
C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
"An insight into CeO2/Pt(111) interface studied using first-principles density functional theory calculations";
Physical Review B,
84
(2011),
S. 045412.
L.A. Terrazos, H.M. Petrilli, M. Marszalek, H. Saitovitch, P.R.J. Silva, P. Blaha, K. Schwarz:
"Electric field gradients at Ta in Zr and Hf inter-metallic compounds";
Solid State Communications,
121
(2002),
S. 525
- 529.
P. Thomas, A. Baldwin, R. Dupree, P. Blaha, K. Schwarz, A. Samoson, Z. Gan:
"Structure-Property Relationships in the Nonlinear Optical Crystal KTiOP4 Investigated Using NMR and ab initio DFT Calculations";
Journal of Physical Chemistry B,
108
(2004),
S. 4324
- 4331.
F. Tran, G. Baudesson, J. Carrete, G.K.H. Madsen, P. Blaha, K. Schwarz, D.J. Singh:
"Shortcomings of meta-GGA functionals when describing magnetism";
Physical Review B,
102
(2020),
S. 024407.
Zusätzliche Informationen
F. Tran, P. Blaha, K. Schwarz:
"Band gap calculations with Becke-Johnson exchange potential";
Journal of Physics: Condensed Matter,
19
(2007),
S. 196208.
F. Tran, P. Blaha, K. Schwarz:
"How Close Are the Slater and Becke-Roussel Potentials in Solids?";
Journal of Chemical Theory and Computation,
11
(2015),
S. 4717
- 4726.
Zusätzliche Informationen
F. Tran, P. Blaha, K. Schwarz, P. Novak:
"Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides";
Physical Review B,
74
(2006),
S. 155108-1
- 155108-10.
F. Tran, J. Kunes, P. Novak, P. Blaha, L. Marks, K. Schwarz:
"Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets";
Computer Physics Communications,
179
(2008),
S. 784
- 790.
F. Tran, R. Laskowski, P. Blaha, K. Schwarz:
"Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional";
Physical Review B,
75
(2007),
S. 115131.
F. Tran, J. Schweifer, P. Blaha, K. Schwarz, P. Novak:
"PBE+U calculations of the Jahn-Teller effect in PrO2";
Physical Review B,
77
(2008),
S. 85123.
J.A. Valgoma, J.M. Perez-Mato, A. Garcia, K. Schwarz, P. Blaha:
"First-principles study of the ferroelastic phase transition in CaCl2";
Physical Review B,
65
(2002),
S. 134104
- 134112.
P. Walther, M. Puchberger, R. Kogler, K. Schwarz, U. Schubert:
"Ligand dynamics on the surface of zirconium oxo clusters";
Physical Chemistry Chemical Physics,
11
(2009),
S. 3640
- 3647.
Buchbeiträge
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"Modelling of Growth of High-k Oxides on Semiconductors";
in: "Advanced Gate Stacks for High-Mobility Semiconductors",
herausgegeben von: A.Dimoulas, E.Gusev, P.C.McIntyre, M.Heyns;
Springer-Verlag,
Berlin,
2007,
ISBN: 3-540-71490-1,
S. 165
- 179.
G.W. Pohl, K. Schwarz:
"Transatlantic Science";
in: "Reflections from the Frontiers: Explorations for the Future, Gordon research conferences 1931-2006",
herausgegeben von: A.A.Daemmrich, N.R.Gray, L.Shaper;
Chemical Heritage Foundation,
Philadelphia,
2006,
ISBN: 0-941901-39-4,
S. 123
- 124.
K. Schwarz:
"Computation of Materials Properties at the Atomic Scale";
in: "Selected Topics in Applications of Quantum Mechanics",
herausgegeben von: Mohammad Reza Pahlavani;
InTech,
2015, (eingeladen),
ISBN: 978-953-51-2126-8,
S. 275
- 310.
K. Schwarz:
"Electrons";
in: "International Tables for Crystallography, Volume D, Physical Properties of Crystals",
A. Authier (Hrg.);
Kluwer Academic Publishers,
2003, (eingeladen),
ISBN: 1-4020-0714-0,
S. 294
- 313.
K. Schwarz, P. Blaha:
"DFT Calculations for Real Solids";
in: "Handbook of Solid State Chemistry:",
Volume 5: Theoretical Description;
herausgegeben von: Richard Dronkowski, Shinichi Kikkawa, Andreas Stein;
Wiley-VCH,
Weinheim, Germany,
2017, (eingeladen),
987-3-527-32587-0,
S. 227
- 260.
K. Schwarz, P. Blaha:
"DFT calculations of solids in the ground state";
in: "Structures on different time scales",
T. Woike, D. Schaniel (Hrg.);
de Gruyter,
Berlin,
2018, (eingeladen),
ISBN: 978-3-11-044209-0,
S. 67
- 100.
K. Schwarz, P. Blaha:
"Electronic Structure of Solids and Surfaces with WIEN2k";
in: "Practical Aspects of Computational Chemistry I",
Springer Science + Business Media,
2012, (eingeladen),
ISBN: 978-94-007-0918-8,
S. 191
- 207.
Beiträge in Tagungsbänden
K. Schwarz, P. Blaha:
"Quantum mechanical computations at the atomic scale for material sciences";
in: "Fifth world congress on computational mechanics",
H.A. Mang, F. G. Rammerstorfer, J. Eberhardsteiner (Hrg.);
Proceedings,
Vienna, Austria,
2002, (eingeladen).
K. Schwarz, P. Blaha, J. Schweifer:
"From crystal structure to properties of solids with the grid-enabled WIEN2k";
in: "1st Austrian Grid Symposium",
J. Volkert, T. Fahringer, D. Kranzlmüller, W. Schreiner (Hrg.);
Österreichische Computer Gesellschaft,
2006,
ISBN: 3-85403-210-2,
S. 25
- 35.
J. Schweifer, P. Blaha, K. Schwarz:
"The WIEN2k application plug-in for W2GRID";
in: "2nd Austrian Grid Symposium",
herausgegeben von: J. Volkert, T. Fahringer, D. Kranzlmüller, W. Schreiner;
Österreichische Computer Gesellschaft,
OGC (Wien),
2007,
978-33-85403-221-2,
S. 179
- 191.
Vorträge und Posterpräsentationen (mit Tagungsband-Eintrag)
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;
17.09.2005
- 21.09.2005; in: "Psi-K 2005 Conference",
(2005),
S. 296.
M. Divis, J. Rusz, H. Michor, G. Hilscher, P. Blaha, K. Schwarz:
"Magnetic properties of NdNi2B2C from first principles calculations";
Poster: DFTEM 2006 - International Conference on Density Functional Theory and Transmission Electron Microscopy,
Wien;
21.04.2006
- 23.04.2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
ISBN: 3-902548-00-2;
S. 91
- 94.
C. Först, A. Huamantinco, C. Ashman, P. Blöchl, K. Schwarz:
"Analysis and design of materials-processes for future transistors";
Hauptvortrag: DFTEM 2006,
Wien (eingeladen);
21.04.2006
- 23.04.2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
ISBN: 3-902548-00-2;
S. 35.
R. Laskowski, P. Blaha, K. Schwarz, G.K.H. Madsen:
"Non-collinear magnetism calculated using the APW+lo method";
Vortrag: March Meeting 2003,
Austin, TX, USA;
03.03.2003
- 07.03.2003; in: "Bulletin of the American Physical Scociety",
(2003),
ISSN: 0003-0503;
S. 119.
P. Moll, F. Balakirev, R. McDonald, J. Karpinski, Z. Bukowski, P. Blaha, K. Schwarz, B. Batlogg:
"Fermi Surface of the Pnictide Superconductor LaRu2P2 studied by quantum oscillations";
Vortrag: APS March Meeting 2011,
Dallas, Texas;
21.03.2011
- 25.03.2011; in: "Bulletin of the American Physical Society",
Bulletin of the American Physical Society,
Volume 56, Number 1
(2011),
S. Q23.00004.
P. Novak, F. Tran, P. Blaha, K. Schwarz:
"Exact exchange and hybrid methods for correlated electrons";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
17.09.2005
- 21.09.2005; in: "Psi-K 2005 Conference",
(2005),
S. 403.
J.M. Perez-Mato, P. Blaha, M. Aroyo, A. Garcia, K. Schwarz:
"Complex structural instabilities in ferroelectrics: soft modes and beyond";
Hauptvortrag: DFTEM 2006,
Wien (eingeladen);
21.04.2006
- 23.04.2006; in: "Proceedings of the International Conference on DFT+TEM 2006",
(2006),
ISBN: 3-902548-00-2;
S. 60
- 63.
K. Schwarz:
"How mathematics can speed up quantum mechanical calculations of solids";
Vortrag: 6th Vienna Conference on Mathematical Modelling MATHMOD 2009,
Vienna (eingeladen);
11.02.2009
- 13.02.2009; in: "Mathmod Vienna09",
ARGESIM Reports,
34
(2009),
ISBN: 978-3-901608-34-6;
S. 386.
K. Schwarz, P. Blaha:
"Chemical bonding based on Charge Density Calculations for Solids";
Poster: IUCR 2005,
Florence;
23.08.2005
- 31.08.2005; in: "XX Congress of the IUCr",
Acta Cryst.,
A61
(2005),
S. C427.
K. Schwarz, P. Blaha:
"Crystal structure predictions with WIEN2k";
Vortrag: IUCR 2005,
Florence (eingeladen);
23.08.2005
- 31.08.2005; in: "XX Congress of the IUCr",
Acta Cryst.,
A61
(2005),
S. C19.
K. Schwarz, P. Blaha, D.J. Singh:
"Geometric frustration, electron instabilities and charge singlets in Y2Nb2O7";
Poster: Psi-k 2005 Conference,
Schwäbisch Gmünd, Germany;
17.09.2005
- 21.09.2005; in: "Psi-K 2005 Conference",
(2005),
S. 278.
C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
"An insight into the CeO2/Pt(111) interface via first-principles DFT calculations";
Poster: European Conference on Surface Science 28,
Wroclaw, Poland;
28.08.2011
- 02.09.2011; in: "European Conference on Surface Science - ECOSS 28",
(2011),
S. 177.
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;
11.09.2005
- 15.09.2005; in: "DFT05",
Chimia,
59/7-8
(2005),
ISSN: 0009-4293;
S. 428.
Vorträge und Posterpräsentationen (ohne Tagungsband-Eintrag)
P. Blaha, R. Laskowski, T. Gallauner, K. Schwarz:
"h-BN on transition metal surfaces";
Hauptvortrag: Nanomesh Workshop 2006,
Braunwald,CH (eingeladen);
17.09.2006
- 20.09.2006.
Zusätzliche Informationen
P. Blaha, R. Laskowski, T. Gallauner, K. Schwarz:
"Simulations of the h-BN/Rh(111) nanomesh";
Hauptvortrag: ICMAT 2007,
Singapore (eingeladen);
01.07.2007
- 06.07.2007.
P. Blaha, D. Rettenwander, R. Laskowski, K. Schwarz, P. Bottke, M. Wilkening, C. Geiger, G. Amthauer:
"A DFT study of Al-NMR in the fast ion-conductor Li7-3xAlxLa3Zr2O12";
Poster: 3rd International Conference on Advanced Materials Modelling: ICAMM 2014,
Nantes, France;
07.07.2014
- 09.07.2014.
P. Blaha, K. Schwarz:
"Materialsimalationen auf atomarer Skala";
Vortrag: Austrian Grid 2 - Kickoff-Meeting,
Linz;
16.04.2008.
P. Blaha, K. Schwarz, R. Laskowski, T. Gallauner:
"The BN/Me(111) interface";
Vortrag: Nanomesh Steering-Committee,
Nottingham/UK (eingeladen);
05.12.2005.
Zusätzliche Informationen
M. Fischer, T. Malcherek, U. Bismayer, P. Blaha, K. Schwarz:
"Ab-initio calculation of structural instabilities in cadmium pyroniobate";
Poster: 16. Jahrestagung der Deutschen Gesellschaft für Kristallographie,
Erlangen, Deutschland;
03.03.2008
- 06.03.2008.
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"Growth of high-K Oxides on Silicon: SrTiO3/Si(001)";
Poster: Application of Density-Functional Theory in Condensed-Matter Physics, Surface Physics,Chemistry, Engineering, and Biology,
Berlin, Germany;
21.07.2003
- 30.07.2003.
Zusätzliche Informationen
C. Först, C. Ashman, K. Schwarz, P. Blöchl:
"The SrTiO3/Si Interface: Insights from Ab-Initio Simulations";
Vortrag: CECAM workshop: Atomic processes at semiconductor-oxide interfaces in microelectronic devices,
Lyon, France (eingeladen);
13.09.2004
- 15.09.2004.
T. Gallauner, P. Blaha, K. Schwarz:
"Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/Ni(111)";
Poster: Nanomesh Workshop 2006,
Braunwald, CH;
17.09.2006
- 20.09.2006.
Zusätzliche Informationen
P. Haas, F. Tran, P. Blaha, K. Schwarz:
"Insight into the performance of (recently proposed) GGA functionals";
Poster: DFT09,
Lyon, France;
31.08.2009
- 04.09.2009.
M. Iglesias, A. M. Rodriguez, P. Blaha, D. Baldomir, M. Pereiro, J. Botana, J. Arias, K. Schwarz:
"Ab initio electronic structure of rare earth orthoferrites";
Poster: JEMS'04 (Joint European Magnetism Symposium),
Dresden, Germany;
05.09.2004
- 10.09.2004.
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;
28.06.2010
- 03.07.2010.
E. Kabliman, P. Blaha, K. Schwarz, A. Ruban:
"The atomic site occupancies in the Fe-Cr σ-phase";
Vortrag: 17th Int. Conf. Solid Compounds of Transition Elements,
Annecy, France;
05.09.2010
- 10.09.2010.
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;
12.09.2010
- 16.09.2010.
E. Kabliman, A. Ruban, O. Peil, P. Blaha, K. Schwarz, B. Johansson:
"Ab initio-based mean field theory of site occupation in binary sigma phases";
Vortrag: 76. Jahrestagung der DPG und DPG Frühjahrstagung,
Berlin;
25.03.2012
- 30.03.2012.
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"BN nanomesh on metal surfaces - Single layer model";
Vortrag: ICMAT 2007,
Singapore;
01.07.2007
- 06.07.2007.
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"Boron nitride nanomesh on metal surfaces";
Vortrag: 21. Workshop on Novel Materials and Superconductivity,
Planneralm/Stmk.;
11.02.2006
- 18.02.2006.
Zusätzliche Informationen
R. Laskowski, P. Blaha, T. Gallauner, K. Schwarz:
"Interaction of h-BN with metal surfaces";
Vortrag: Nanomesh Workshop 2006,
Braunwald, CH;
17.09.2006
- 20.09.2006.
Zusätzliche Informationen
R. Laskowski, P. Blaha, K. Schwarz:
"Non-collinear magnetism ";
Vortrag: 9th WIEN workshop,
Vienna (eingeladen);
23.04.2003
- 26.04.2003.
G.K.H. Madsen, K. Schwarz, P. Blaha, D.J. Singh:
"Magnetic inclusion compounds: The alkali-electro sodalites and rare-earth containing chlathrates";
Poster: ESCM2002: Electronic Structure and Computational Magnetism,
Washington Dc, USA;
15.07.2002
- 17.07.2002.
F. Müller, S. Hüfner, H. Sachdev, R. Laskowski, P. Blaha, K. Schwarz:
"Epitaxial Growth of hexagonal Boron Nitride Monolayers by a three-step boration-oxydation-nitration process";
Vortrag: Frühjahrstagung des Arbeitskreises Festkörperphysik der DPG,
Dresden, Germany;
13.03.2011
- 18.03.2011.
M. Musso, H. Dittrich, G. Schmidt, P. Blaha, K. Schwarz, P. Knoll:
"A raman spectroscopic study of stibnite Sb2S3";
Poster: 56. Jahrestagung der Österreichischen Physikalischen Gesellschaft,
Graz;
18.09.2006
- 21.09.2006.
M. Musso, A. Reinmüller, P. Knoll, H. Dittrich, K. Krenn, G. Schmidt, P. Blaha, K. Schwarz, C. Ambrosch-Draxl:
"Raman spectroscopy of Stibnite (Sb2S3)";
Poster: 57. Jahrestagung der Österreichischen Physikalischen Gesellschaft,
Krems;
24.09.2007
- 28.09.2007.
M. Musso, A. Reinmüller, P. Knoll, W. Lottermoser, P. Madl, H. Dittrich, G. Schmidt, P. Blaha, K. Schwarz, C. Ambrosch-Draxl, K. Krenn:
"A Raman spectroscopic study of Stibnite (Sb2S3)";
Poster: 22th workshop on "Novel materials and superconductors",
Planneralm, Austria;
10.02.2007
- 17.02.2007.
V. Pardo, P. Blaha, M. Iglesias, D. Baldomir, K. Schwarz, M. Pereiro, J. Botana, J. Arias:
"Ab initio study of magnetic and orbital ordering in BaCoO3";
Vortrag: JEMS'04 (Joint European Magnetism Symposium),
Dresden, Germany;
05.09.2004
- 10.09.2004.
V. Pardo, P. Blaha, K. Schwarz, D. Baldomir:
"Possible non-collinear configurations in BaCoO3";
Vortrag: SCES 05 (Strongly correlated electron systems),
Wien;
26.07.2005
- 30.07.2005.
V. Pardo, P. Blaha, K. Schwarz, M. Iglesias, D. Baldomir, J. Arias:
"Magnetic structure and orbital ordering in BaCoO3 using WIEN2k";
Poster: 19. Workshop on Novel Materials and Superconductivity,
Planneralm;
22.02.2004
- 28.02.2004.
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;
13.02.2005
- 19.02.2005.
J.M. Perez-Mato, P. Blaha, M. Aroyo, K. Schwarz, K. Parlinski:
"The mechanism of ferroelectricity in Aurivillius materials";
Vortrag: 9th WIEN workshop,
Vienna (eingeladen);
23.04.2003
- 26.04.2003.
J.M. Perez-Mato, P. Blaha, K. Parlinski, K. Schwarz, M. Aroyo, L. Elcoro, Z. Izaola:
"Competing instabilities in ferroelectric Aurivillius compounds";
Vortrag: European meeting on Ferroelectricity, EMF 2003,
Cambridge, UK (eingeladen);
03.08.2003
- 08.08.2003.
D. Rettenwander, P. Blaha, R. Laskowski, K. Schwarz, P. Bottke, M. Wilkening, G. Amthauer:
"A DFT study of the role of Al3+ in the fast ioni conductor Li7-3xAl3-xLa3Zr2O12 garnets";
Poster: 29. Workshop on Novel Materials and Superconductivity,
Obertraun;
09.02.2014
- 15.02.2014.
X. Rocquefelte, P. Blaha, K. Schwarz, S. Kumar, J. van den Brink:
"High pressure cupric oxide: a root temperature multiferroic";
Vortrag: 29. Workshop on Novel Materials and Superconductivity,
Obertraun (eingeladen);
09.02.2014
- 15.02.2014.
X. Rocquefelte, K. Schwarz, P. Blaha, J. van den Brink:
"High-pressure cupric oxide: a room-temperature multiferroic";
Poster: Psi-k 2015,
San Sebastian, Spain;
06.09.2015
- 10.09.2015.
G. Schmidt, P. Blaha, K. Schwarz:
"DFT-Berechnungen von Sulfosalzen mit WIEN2k";
Vortrag: Universität Salzburg,
Salzburg;
14.06.2006.
K. Schwarz:
"Ab-initio calculations of solids and surfaces";
Vortrag: DFG-SPP1415: Winterschool "Theorie und Simulation von Ferkörpern und ihren Eigenschaften",
Eisenach, Germany (eingeladen);
30.03.2011
- 01.04.2011.
K. Schwarz:
"All-electron theory based on the augmented-plane-wave (APW) plus local orbital method";
Hauptvortrag: WE-Heraeus School on Physics: Density Functional Theory and its Application in Crystallography,
Aachen, Germany (eingeladen);
07.02.2010
- 11.02.2010.
K. Schwarz:
"An LDA+U study of magnetic and orbital ordering in BaCoO3";
Vortrag: 2nd Int.Workshop: Ordering Phenomena in Transition Metal Oxides,
Wildbad Kreuth, Germany (eingeladen);
26.09.2004
- 29.09.2004.
K. Schwarz:
"APW calculations with WIEN2k";
Vortrag: Workshop on "Electronic structure of solids" (in honor of H.Eschrig),
Dresden, Germany (eingeladen);
05.07.2002.
K. Schwarz:
"Atomic scale simulations of modern materials with WIEN2k";
Vortrag: Jozef Stefan Institut,
Ljubljana (eingeladen);
05.04.2006.
K. Schwarz:
"Bandstructures and the APW+lo method";
Vortrag: Workshop on Computational Condensed Matter Physics,
Isfahan, Iran (eingeladen);
15.04.2002
- 25.04.2002.
K. Schwarz:
"Charge-, Spin- and Orbital ordering";
Vortrag: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions,
IPAM at UCLA, Los Angeles, CA, USA (eingeladen);
30.10.2005
- 05.11.2005.
K. Schwarz:
"Computersimulationenen von Festkörpern und Oberflächen mit WIEN2k";
Vortrag: Chemisch Physikalische Gesellschaft,
Wien (eingeladen);
23.10.2007.
K. Schwarz:
"Density functional calculations with LDA+U and the WIEN2k code";
Vortrag: Workshop on Magnetic heterostructures (SFB 491),
Bochum, Germany (eingeladen);
09.10.2002
- 10.10.2002.
K. Schwarz:
"Density functional theory (DFT) and band structure calculations using WIEN2k";
Vortrag: 13. Edgar Lüscher Seminar,
Serneus, Switzerland (eingeladen);
02.02.2002
- 07.02.2002.
K. Schwarz:
"Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method";
Hauptvortrag: WIEN2007 workshop,
PennState University, College Park, PA, USA;
11.06.2007
- 14.06.2007.
K. Schwarz:
"Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method";
Hauptvortrag: 16th WIEN2k workshop: WIEN2009@PennState,
PennState University, State College, PA, USA (eingeladen);
23.06.2009
- 26.06.2009.
K. Schwarz:
"Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method";
Hauptvortrag: 17th WIEN2k workshop,
Nantes (eingeladen);
05.07.2010
- 07.07.2010.
K. Schwarz:
"Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method";
Hauptvortrag: 20th Wienk-workshop,
Pennstate University, PA, USA (eingeladen);
12.08.2013
- 16.08.2013.
K. Schwarz:
"Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method";
Hauptvortrag: 23rd WIEN2k workshop,
Hamilton, Canada (eingeladen);
01.06.2016
- 07.06.2016.
K. Schwarz:
"Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method";
Vortrag: 26. WIEN2k workshop,
Vienna, Austria (eingeladen);
13.08.2019
- 17.08.2019.
K. Schwarz:
"Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method.";
Vortrag: WIEN2002: WIEN2k Workshop @ Penn State,
PennState University, College Park, USA (eingeladen);
22.07.2002
- 25.07.2002.
K. Schwarz:
"Density Functional Theory and the concepts of the APW method";
Vortrag: 25th WIEN2k workshop,
Boston, USA (eingeladen);
12.06.2018
- 16.06.2018.
K. Schwarz:
"Density functional theory and the concepts of the APW+lo methed";
Hauptvortrag: WIEN2k-2011,
State College, PA, USA (eingeladen);
28.06.2011
- 01.07.2011.
K. Schwarz:
"Density Functional Theory and the concepts of the APW+lo method";
Hauptvortrag: 22nd WIEN2k workshop,
Singapore (eingeladen);
24.06.2015
- 27.06.2015.
K. Schwarz:
"Density functional theory and the concepts of the augmented plane wave method";
Hauptvortrag: 14th WIEN2k workshop,
Singapore (eingeladen);
06.07.2007
- 09.07.2007.
K. Schwarz:
"Density functional theory and the concepts of the augmented plane wave plus local orbitals method";
Vortrag: 19th WIEN2k workshop,
Tokyo, Japan;
03.09.2012
- 07.09.2012.
K. Schwarz:
"Density functional theory and the concepts of the augmented-plan-wave plus local orbitals method";
Vortrag: 11th WIEN2k Workshop: Wien2005,
Kyoto, Japan (eingeladen);
15.05.2005
- 19.05.2005.
K. Schwarz:
"Density functional theory and the concepts of the augmented-plane-wave plos local orbitals method";
Hauptvortrag: 15th WIEN - workshop,
Vienna (eingeladen);
25.03.2008
- 29.03.2008.
K. Schwarz:
"Density functional theory and the concepts of the augmented-plane-wave plus local orbitals";
Vortrag: 12th WIEN2k workshop,
WIEN (eingeladen);
19.04.2006
- 20.04.2006.
K. Schwarz:
"Density functional theory and WIEN2k";
Vortrag: Workshop "Structure and Time-Resolution",
Frankfurt, Germany;
25.11.2015
- 27.11.2015.
K. Schwarz:
"Density functional theory as implemented in WIEN2k";
Vortrag: 30. Edgar Lüscher Seminar 2019,
Klosters, Schweiz (eingeladen);
02.02.2019
- 08.02.2019.
K. Schwarz:
"Density functional theory: from Walter Kohn to simulations of solids using Wien2k";
Vortrag: Festkörperkolloquium der Fakultät Physik, TU München,
Munich, Germany (eingeladen);
16.06.2016.
K. Schwarz:
"DFT and its application to solids using the WIEN2k program";
Vortrag: International workshop in Computational Materials Science,
Lanzhou, China (eingeladen);
23.05.2005
- 25.05.2005.
K. Schwarz:
"DFT and the APW+lo method";
Vortrag: Wien2k workshop: WIEN2004,
PennState University, State Collage, USA (eingeladen);
12.07.2004
- 15.07.2004.
K. Schwarz:
"DFT and the concept of the APW+lo method";
Vortrag: 24th Wien2k Workshop,
Vienna;
18.09.2017
- 22.09.2017.
K. Schwarz:
"DFT and the concepts of the APW+lo method";
Vortrag: 9th WIEN workshop,
Vienna (eingeladen);
23.04.2003
- 26.04.2003.
K. Schwarz:
"DFT and the concepts of the APW+lo method";
Hauptvortrag: 21th WIEN2k workshop,
Nantes, France (eingeladen);
02.07.2014
- 05.07.2014.
K. Schwarz:
"DFT atomic scale simulations of modern materials with WIEN2k";
Vortrag: IFW-Kolloquium,
Dresden (eingeladen);
09.11.2006.
K. Schwarz:
"DFT calculations of complex solids using WIEN2k";
Vortrag: Structure and Dynamics of Heterogeneous Systems-SDHS'03,
Duisburg, Germany (eingeladen);
20.11.2003
- 21.11.2003.
K. Schwarz:
"DFT calculations of crystals and surfaces with WIEN2k";
Hauptvortrag: 43rd Symposium on Theoretical Chemistry,
Saarbrücken, Germany (eingeladen);
16.09.2007
- 20.09.2007.
K. Schwarz:
"DFT calculations of solids using WIEN2k";
Vortrag: Universite Pierre & Marie Curie,
Paris, France (eingeladen);
03.06.2003.
Zusätzliche Informationen
K. Schwarz:
"DFT calculations with WIEN2k";
Hauptvortrag: Mineral Physics with Computation and Experiment (CECAM/Psi-k workshop),
Lyon, Fr (eingeladen);
19.06.2006
- 23.06.2006.
K. Schwarz:
"DFT calculations with WIEN2k";
Hauptvortrag: Workshop on Physics of New Materials,
Zürich;
23.08.2010
- 25.08.2010.
K. Schwarz:
"DFT electronic structure calculations of solids with WIEN2k";
Vortrag: Concluding Conference of SFB 491: Magnetic heterostructures,
Bochum (eingeladen);
27.09.2011
- 29.09.2011.
K. Schwarz:
"DFT Simulations of surfaces with WIEN2k";
Hauptvortrag: 1st IMPRS-CS workshop,
Ringberg, Germany;
05.02.2007
- 09.02.2007.
K. Schwarz:
"Dichtefunktionalrechnungen für interessante Materialprobleme";
Vortrag: Universität Paderborn, Physikalisches Kolloquium,
Paderborn, Deutschland (eingeladen);
14.04.2005.
K. Schwarz:
"Dichtefunktionaltheorie für moderne Materialien";
Vortrag: GDCh-Kolloquium Hannover,
Universität Hannover (eingeladen);
27.05.2004.
K. Schwarz:
"Die Rolle der Theorie (mit WIEN2k) in den Materialwissenschaften";
Vortrag: Festkolloquium für Prof. Dr. Eberhard Wassermann,
Duisburg, Germany (eingeladen);
17.01.2018.
K. Schwarz:
"Electronic structure and the Wien Program";
Vortrag: Symposium zum 70. Geburtstag von W. Hanke,
Würzburg, Germany (eingeladen);
19.07.2013.
K. Schwarz:
"Electronic structure calculations of large systems with WIEN2k";
Vortrag: IFW-Kolloquium,
Dresden (eingeladen);
22.11.2007.
K. Schwarz:
"Electronic structure of solids and surfaces studied with WIEN2k";
Vortrag: 19th conference on current trends in computational chemistry,
Jackson, MS, USA (eingeladen);
29.10.2010
- 30.10.2010.
K. Schwarz:
"Electronic structure of Solids and Surfaces studied with WIEN2k";
Vortrag: Functionality from Heterostructures,
Obergurgl (eingeladen);
10.10.2011
- 12.10.2011.
K. Schwarz:
"Electronic structure of solids and surfaces with Wien2k";
Vortrag: Anorganisch-Chemisches Kolloquium, RWTH Aachen,
Aachen, Germany (eingeladen);
12.04.2013.
K. Schwarz:
"Electronic Structure of solids and surfaces: WIEN2k";
Hauptvortrag: International workshop on computational materials science,
Cairo, Egypt (eingeladen);
17.11.2008
- 20.11.2008.
K. Schwarz:
"Electronic structure of solids and surfaces: WIEN2k";
Hauptvortrag: DFT meets Solid State Chemistry & 8th Tutorial Hands-on-FPLO,
Dresden, Germany (eingeladen);
25.10.2009
- 29.10.2009.
K. Schwarz:
"Electronic Structure of Solids with WIEN2k";
Hauptvortrag: 50th Sanibel Symposium,
St.Simons Island, Georgia, USA (eingeladen);
24.02.2010
- 02.03.2010.
K. Schwarz:
"Elektronische Struktur und Eigenschaften von Festkörpern";
Vortrag: Augsburger Physikalisches Kolloquium,
Augsburg, Deutschland (eingeladen);
26.04.2004.
K. Schwarz:
"From APW to LAPW to (L)APW+lo";
Vortrag: DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions,
IPAM at UCLA, Los Angeles, CA, USA (eingeladen);
30.10.2005
- 05.11.2005.
K. Schwarz:
"From crystal structure to materials properties with WIEN2k";
Vortrag: Festkörper-Kolloquium Physik, TU München,
München, Germany (eingeladen);
24.01.2008.
K. Schwarz:
"From crystal structure to materials properties with WIEN2k";
Hauptvortrag: International Symposium on Structure-Property Relationships in Solid State Materials,
Nantes (eingeladen);
29.06.2008
- 03.07.2008.
K. Schwarz:
"From crystal structure to properties of solids with the grid-enabled WIEN2k";
Vortrag: 1st Austrian Grid Symposium,
Hagenberg,Austria;
01.12.2005
- 02.12.2005.
K. Schwarz:
"From crystal structure to properties using WIEN2k";
Vortrag: Scientific Computing Challenges in Electronic Structure Computations,
Wolfgang Pauli Institut, Univ. Vienna, Austria (eingeladen);
09.11.2005.
K. Schwarz:
"From crystal structures to material properties with WIEN2k";
Vortrag: Ansys Conference,
Dresden (eingeladen);
21.11.2007.
K. Schwarz:
"From formalism via computer simulations towards novel materials";
Vortrag: Electronic structure theory for materials modelling: from early days to current success,
Stockholm;
11.06.2012.
K. Schwarz:
"From the atomic structure to properties of solids using WIEN2k";
Vortrag: CECAM Discussion Meeting: Quantum Crystallography: Current developments and future perspectives,
Nancy, Fr (eingeladen);
19.06.2017
- 20.06.2017.
K. Schwarz:
"Fundamentals of DFT and the Program WIEN2k";
Vortrag: Computational Crystallography Workshop 2004,
Aachen (eingeladen);
08.02.2004
- 10.02.2004.
K. Schwarz:
"h-BN/rh(111) nanomesh";
Vortrag: 14th WIEN2k workshop,
Singapore;
06.07.2007
- 09.07.2007.
K. Schwarz:
"How computations revolutionized our understanding of modern materials";
Vortrag: 25. Workshop "Novel Materials and Superconductivity",
Planneralm, Stmk.;
20.02.2010
- 27.02.2010.
K. Schwarz:
"How density functional calculations can help us to understand solids";
Vortrag: Institute for High Performance Computing, Singapore,
Singapore;
03.07.2007.
K. Schwarz:
"How theory can contribute to materials science illustrated with WIEN2k calculations";
Vortrag: Solid State Physics Seminar, ETH Zürich,
Zürich, CH (eingeladen);
30.05.2013.
K. Schwarz:
"Hyperfine Interactions";
Vortrag: 22nd WIEN2k workshop,
Singapore;
24.06.2015
- 27.06.2015.
K. Schwarz:
"Introduction to density functional theory";
Hauptvortrag: 22. WIEN2k workshop,
Warschau, Polen (eingeladen);
29.09.2014
- 02.10.2014.
K. Schwarz:
"Jahn-Teller distortions in PrO2 and BN nanomesh on Rh(111)";
Hauptvortrag: 23. Workshop on Novel Materials and Superconductivity,
Planneralm (eingeladen);
23.02.2008
- 01.03.2008.
K. Schwarz:
"Large scale applications with WIEN2k";
Vortrag: 16th WIEN2k workshop: WIEN2009@PennState,
PennState University, State College, PA, USA (eingeladen);
23.06.2009
- 26.06.2009.
K. Schwarz:
"Large scale applications with WIEN2k";
Vortrag: WIEN2k-2011,
State College, PA, USA;
28.06.2011
- 01.07.2011.
K. Schwarz:
"Large scale applications with WIEN2k";
Vortrag: 19th WIEN2k workshop,
Tokyo, Japan;
03.09.2012
- 07.09.2012.
K. Schwarz:
"Large-Scale Applications with WIEN2k open new dimensions in Material Sciences";
Vortrag: 11th Aurora plenary meeting,
Vienna, Austria (eingeladen);
11.06.2005
- 12.06.2005.
K. Schwarz:
"Magnetism";
Vortrag: 15th WIEN - workshop,
Vienna (eingeladen);
25.03.2008
- 29.03.2008.
K. Schwarz:
"Magnetism";
Vortrag: 19th WIEN2k workshop,
Tokyo, Japan;
03.09.2012
- 07.09.2012.
K. Schwarz:
"Magnetism";
Vortrag: 23rd WIEN2k workshop,
Hamilton, Canada;
01.06.2016
- 07.06.2016.
K. Schwarz:
"Magnetism";
Vortrag: 26. WIEN2k workshop,
Vienna, Austria;
13.08.2019
- 17.08.2019.
K. Schwarz:
"Magnetism (FM, FSM, AFM)";
Vortrag: 22nd WIEN2k workshop,
Singapore;
24.06.2015
- 27.06.2015.
K. Schwarz:
"Magnetism (FM, FSM, AFM).";
Vortrag: 16th WIEN2k workshop: WIEN2009@PennState,
PennState University, State College, PA, USA (eingeladen);
23.06.2009
- 26.06.2009.
K. Schwarz:
"Materials science calculations with the Grid enabled WIEN2k";
Vortrag: Scientific Grid-Computing,
TU Wien (eingeladen);
25.04.2005.
K. Schwarz:
"Nanomesh auf Metalloberflächen: ab initio Simulationen";
Vortrag: Physikalisches Kolloquium der Universität Graz,
Graz;
08.05.2007.
K. Schwarz:
"Nanomesh: h-BN on transition metal (111) surfaces";
Vortrag: 15th WIEN - workshop,
Vienna (eingeladen);
25.03.2008
- 29.03.2008.
K. Schwarz:
"Overview of Aurora, Phase II";
Vortrag: SFB 11 Aurora, FWF Hearing,
1090 Wien;
09.01.2003.
K. Schwarz:
"Quantenmechanische Festkörpersimulation mit WIEN2k";
Hauptvortrag: 16. Diskussionstagung Anorganisch-Technische Chemie,
Frankfurt/Main (eingeladen);
21.02.2007
- 22.02.2007.
K. Schwarz:
"Quantum mechanical calculations at the atomic scale";
Vortrag: Ecole Centrale Paris,
Paris, Frankreich (eingeladen);
05.06.2003.
K. Schwarz:
"Quantum mechanical calculations of solids using WIEN2k";
Vortrag: Numerical and Symbolic Scientific Computing,
St.Wolfgang, Österreich (eingeladen);
16.06.2003
- 21.06.2003.
K. Schwarz:
"Quantum mechanical computations at the atomic scale for materials sciences";
Vortrag: 5th World Congress on Computational Mechanics,
Vienna, Austria (eingeladen);
07.07.2002
- 12.07.2002.
K. Schwarz:
"Quantum mechanical simulations in material sciences";
Vortrag: Isfahan University of Technology, Physicsseminar,
Isfahan, Iran (eingeladen);
24.04.2002.
K. Schwarz:
"Recent developments of the WIEN code";
Vortrag: Workshop on "Electronic Structure Theory" (in honor of B.Johansson),
Uppsala, Sweden (eingeladen);
11.06.2002.
K. Schwarz:
"Recent results with WIEN2k";
Vortrag: International workshop in Computational Materials Science,
Lanzhou, China (eingeladen);
23.05.2005
- 25.05.2005.
K. Schwarz:
"Referenz IBM e1350-Cluster";
Vortrag: 1st Education Day / IBM Austria,
Wien (eingeladen);
13.10.2005.
K. Schwarz:
"Simulation moderner Festkörpermaterialien mit WIEN2k";
Vortrag: Physikalisches Kolloquium, Universität Würzburg,
Würzburg;
20.11.2006.
K. Schwarz:
"Simulations of modern materials using density functional calculations with WIEN2k";
Vortrag: Shiraz University, Physicsseminar,
Shiraz, Iran (eingeladen);
20.04.2002.
K. Schwarz:
"Spektroskopische Daten, Austrittsarbeiten";
Vortrag: 86.Bunsen-Kolloquium: Bestimmung von Materialeigenschaften mit Dichte-Funktional-Methoden,
Darmstadt (eingeladen);
01.10.2003
- 02.10.2003.
K. Schwarz:
"The all-electron approach for solids and surfaces with Wien2k";
Vortrag: Workshop: "Progress and Future Challenges in Computational Materials Science",
Bremen, Germany (eingeladen);
28.03.2011
- 30.03.2011.
K. Schwarz:
"The linearized augmented plane wave method";
Vortrag: 86.Bunsen-Kolloquium: Bestimmung von Materialeigenschaften mit Dichte-Funktional-Methoden,
Darmstadt (eingeladen);
01.10.2003
- 02.10.2003.
K. Schwarz:
"The WIEN2k program: From the atomic structure to properties of solids and surfaces";
Vortrag: Physics seminar, University Würzburg,
Würzburg, Germany (eingeladen);
17.04.2015.
K. Schwarz:
"Von der Kristallstruktur zu Eigenschaften durch Computersimulationen";
Vortrag: Physikalisches Kolloquium Kassel,
Kassel, Germany (eingeladen);
31.05.2007.
K. Schwarz:
"WIEN2k, a Grid enabled program for quantum mechan. Calculations of solids";
Vortrag: SFB 11 Aurora, FWF Hearing,
1090 Wien;
09.01.2003.
K. Schwarz, P. Blaha:
"Electronic structure of solids using WIEN2k";
Vortrag: GAMM 2010,
Karlsruhe, Germany (eingeladen);
22.03.2010
- 26.03.2010.
K. Schwarz, P. Blaha:
"Materials Science with WIEN2k";
Vortrag: Aurora 2007 Conference on Scientific Computing,
Wien;
18.06.2007
- 20.06.2007.
K. Schwarz, P. Blaha, R. Laskowski:
"A new iterative diagonalization for WIEN2k";
Vortrag: Projektkoordinierungstreffen AGRID-2,
Linz;
28.04.2009.
K. Schwarz, P. Blaha, R. Laskowski, G.K.H. Madsen:
"Overview of WIEN2k";
Vortrag: TMR-workshop on FLAPW development,
Juelich, BRD (eingeladen);
10.02.2003
- 11.02.2003.
K. Schwarz, C. Först:
"Material for future transistors, Strontiumtitanate on Silicon";
Vortrag: 9th AURORA Plenary Meeting,
Strobl/Wolfgangsee (eingeladen);
04.06.2004
- 06.06.2004.
J. Schweifer, K. Schwarz, P. Blaha:
"W2Grid, a grid computing infrastructure for WIEN2k";
Poster: 19. Workshop on Novel Materials and Superconductivity,
Planneralm;
22.02.2004
- 28.02.2004.
C. Spiel, P. Blaha, Y. Suchorski, K. Schwarz, G. Rupprechter:
"An insight into the CeO2/Pt(111) interface via first-principles DFT calculations";
Poster: 14. Österreichische Chemietage 2011,
Johannes Kepler-Universität, Linz;
26.09.2011
- 29.09.2011.
F. Tran, P. Blaha, K. Schwarz:
"Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential";
Poster: DFT09,
Lyon, France;
31.08.2009
- 04.09.2009.
F. Tran, P. Blaha, K. Schwarz, P. Novak:
"Implementation and test of various functionals for solid-state calculations";
Poster: DFT07,
Amsterdam, NL;
26.08.2007
- 30.08.2007.
P. Walter, C. Först, U. Schubert, K. Schwarz:
"PAW simulation of Zr-oxide nanoclusters";
Poster: 13. Edgar Lüscher Seminar,
Serneus, Switzerland;
02.02.2002
- 07.02.2002.
P. Walther, C. Först, U. Schubert, K. Schwarz:
"PAW simulation of Zr-oxide nanoclusters";
Poster: 17. Workshop on Novel Materials and Superconductivity,
Planneralm, Austria;
24.02.2002
- 02.03.2002.
Dissertationen (eigene und begutachtete)
J. Doppler:
"Mathematische Modellierung einer intern zirkulierenden Wirbelschichtverbrennungskammer mit Hilfe eines modifizierten"Zellen-Modells"";
Betreuer/in(nen), Begutachter/in(nen): A. Schmidt, K. Schwarz;
Institut für Verfahrenstechnik, Umweltechnik und Technische Biowissenschaften,
1986.
C. Först:
"Computational Materials Science: Oxide-Semiconductor Interfaces and Atomic Fragments for the Description of Condensed Matter";
Betreuer/in(nen), Begutachter/in(nen): K. Schwarz;
Institut für Materialchemie,
2004.
J. Luitz:
"Simulation of core level spectra using density functional theory";
Betreuer/in(nen), Begutachter/in(nen): K. Schwarz, P. Schattschneider;
Materialchemie,
2006;
Rigorosum: 27.06.2006.
J. Schweifer:
"A distributed computing environment for material sciences";
Betreuer/in(nen), Begutachter/in(nen): K. Schwarz, M. Dove;
Materialchemie,
2007;
Rigorosum: 22.01.2007.
Diplom- und Master-Arbeiten (eigene und betreute)
S. Kohaut:
"Sol-Gel Chemie von sulfidischen Materialien am Beispiel von Zinksulfid";
Betreuer/in(nen): G. Kickelbick, K. Schwarz, P. Weinberger;
Institut für Materialchemie,
2010;
Abschlussprüfung: 30.06.2010.
Zusätzliche Informationen
A. Mattern:
"High-Spin/Low-Spin Verhalten des metallorganischen Komplexes [Fe(btr)2(NCS)2]H2O berechnet mit WIEN2k";
Betreuer/in(nen): K. Schwarz;
Materialchemie,
2006;
Abschlussprüfung: 13.11.2006.
H. Mikula:
"Regioselective O-Glucuronidierung untersucht am Beispiel des Fusarium Mycotoxins Zearalenon";
Betreuer/in(nen): J. Fröhlich, K. Schwarz, C. Hametner;
E163, Institut für angewandte Synthesechemie,
2008;
Abschlussprüfung: 31.03.2008.
B. Olejnik:
"Nichtlineare Optik: Berechnung der Frequenzverdopplung (SHG) mit WIEN2k";
Betreuer/in(nen): K. Schwarz;
Materialchemie,
2004.
G. Schmidt:
"Strukturoptimierung von Kristallen mit WIEN2k";
Betreuer/in(nen): K. Schwarz;
Materialchemie,
2006;
Abschlussprüfung: 09.01.2006.
C. Spiel:
"Gemischtvalente Verbindungen: Berechnungen mit WIEN2k";
Betreuer/in(nen): K. Schwarz;
Materialchemie,
2007;
Abschlussprüfung: 16.04.2007.
Wissenschaftliche Berichte
P. Blaha, K. Schwarz:
"Abschlussbericht AGRID-2";
Bericht für Austrian Grid-2; BMWF;
Berichts-Nr. 2,
2009;
3 S.
P. Blaha, K. Schwarz:
"Austrain Grid Bericht 2008-1";
Bericht für Bundesministerium für Wissenschaft und Forschung;
2008;
4 S.
P. Blaha, K. Schwarz:
"Materialsimulationen auf atomarer Skala";
Bericht für Deliverable Agrid-2, BMWF;
Berichts-Nr. 3,
2009;
18 S.
P. Blaha, K. Schwarz, C. Först, J. Schweifer, R. Laskowski, B. Olejnik:
"Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k";
Bericht für ZID TU-Wien;
2004.
P. Blaha, K. Schwarz, C. Först, J. Schweifer, B. Olejnik, R. Laskowski:
"Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k";
Bericht für ZID-TUW;
2003.
P. Blaha, K. Schwarz, D.F. Kvasnicka, G.K.H. Madsen, R. Laskowski:
"Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k";
Bericht für ZID-TUW;
2002.
P. Blaha, K. Schwarz, R. Laskowski, T. Gallauner:
"Simulations of the Nanomesh";
Bericht für EU-Projekt Nanomesh, interner report;
2005.
Zusätzliche Informationen
P. Blaha, K. Schwarz, J. Schweifer, R. Laskowski, B. Olejnik:
"Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k";
Bericht für ZID TU-Wien;
2005;
5 S.
O. Koch, P. Blaha, K. Schwarz:
"Davidson-Like Iterative Methods for Generalized Eigenproblems Occurring in Self-Consistent Field Computations of the Electronic Structure";
Bericht für Austrian Grid;
Berichts-Nr. AG-DA7-1-2006_v1,
2006;
22 S.
K. Schwarz:
"Wien2k, a grid-enabled program for quantum mechanical calculations of solids";
Bericht für FWF Zwischenbericht, SFB Aurora;
2005.
J. Schweifer, P. Blaha, K. Schwarz:
"Rechenumgebung für materialwissenschaftliche Anwendungen";
Bericht für ZID-TUW;
2007;
2 S.
J. Schweifer, P. Blaha, K. Schwarz:
"Report on grid middleware requirements for WIEN2k";
Bericht für Austrian Grid;
Berichts-Nr. AG-DA7-3-2006_v1,
2006;
7 S.
J. Schweifer, F. Tran, P. Blaha, K. Schwarz:
"Report on the optimization of W2GRID";
Bericht für Austrian Grid II;
Berichts-Nr. 1,
2008;
7 S.
J. Schweifer, F. Tran, P. Blaha, K. Schwarz:
"Test calculations with WIEN2k on AGrid";
Bericht für Austrian Grid;
Berichts-Nr. AG-DA7-2-2006_v1,
2006;
7 S.
H. Zima, K. Schwarz:
"Endbericht "SFB Aurora" (Advanced Models, Applications and Software Systems) for High Performance Computing";
Bericht für FWF;
2006.
