Murphy-Armando, F., Brehm, M., Steindl, P., Lusk, M. T., Fromherz, T., Schwarz, K., & Blaha, P. (2021). Light emission from direct band gap germanium containing split-interstitial defects. Physical Review B, 103(085310). https://doi.org/10.1103/physrevb.103.085310 ( reposiTUm)

Blaha, P., Schwarz, K., Tran, F., Laskowski, R., Madsen, G. K. H., & Marks, L. D. (2020). WIEN2k: An APW+lo program for calculating the properties of solids. The Journal of Chemical Physics, 152(7), 074101. https://doi.org/10.1063/1.5143061 ( reposiTUm)

Schwarz, K. (2020). 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, 267. http://hdl.handle.net/20.500.12708/140181 ( reposiTUm)

Tran, F., Baudesson, G., Carrete, J., Madsen, G. K. H., Blaha, P., Schwarz, K., & Singh, D. J. (2020). Shortcomings of meta-GGA functionals when describing magnetism. Physical Review B, 102(024407). https://doi.org/10.1103/physrevb.102.024407 ( reposiTUm)

Genoni, A., Bučinský, L., Claiser, N., Contreras-García, J., Dittrich, B., Dominiak, P. M., Espinosa, E., Gatti, C., Giannozzi, P., Gillet, J.-M., Jayatilaka, D., Macchi, P., Madsen, A. Ø., Massa, L., Matta, C. F., Merz, K. M., Nakashima, P. N. H., Ott, H., Ryde, U., … Grabowsky, S. (2018). Quantum Crystallography: Current Developments and Future Perspectives. Chemistry - A European Journal, 24(43), 10881–10905. https://doi.org/10.1002/chem.201705952 ( reposiTUm)

Schwarz, K. (2017). Challenges for Theory and Computation. Computation, 5(4), 49. https://doi.org/10.3390/computation5040049 ( reposiTUm)

Schwarz, K. (2017). Nachruf auf Heinrich Nöth. Almanach der Österreichischen Akademie, 166, 321–323. http://hdl.handle.net/20.500.12708/146547 ( reposiTUm)

Schwarz, K. (2017). Nachruf auf Walter Kohn. Almanach der Österreichischen Akademie, 166, 293–297. http://hdl.handle.net/20.500.12708/146546 ( reposiTUm)

Das, T., Rocquefelte, X., Laskowski, R., Lajaunie, L., Jobic, S., Blaha, P., & Schwarz, K. (2017). Investigation of the Optical and Excitonic Properties of the Visible Light-Driven Photocatalytic BiVO₄ Material. Chemistry of Materials, 29(8), 3380–3386. https://doi.org/10.1021/acs.chemmater.6b02261 ( reposiTUm)

Lejaeghere, K., Blaha, P., Schwarz, K., & Thunström, P. (2016). Reproducibility in density functional theory calculations of solids. Science, 351, aad3000. http://hdl.handle.net/20.500.12708/148504 ( reposiTUm)

Nagy, Á., & Schwarz, K. (2016). Special Issue “50th Anniversary of the Kohn-Sham Theory-Advances in Density Functional Theory.” Computation, 4(4), 45. https://doi.org/10.3390/computation4040045 ( reposiTUm)

Schwarz, K., Sham, L., Mattsson, A., & Scheffler, M. (2016). Obituary for Walter Kohn (1923-2016). Computation, 4(4), 40. https://doi.org/10.3390/computation4040040 ( reposiTUm)

Tran, F., Blaha, P., & Schwarz, K. (2015). How Close Are the Slater and Becke-Roussel Potentials in Solids? Journal of Chemical Theory and Computation, 11(10), 4717–4726. https://doi.org/10.1021/acs.jctc.5b00675 ( reposiTUm)

Rettenwander, D., Blaha, P., Laskowski, R., Schwarz, K., Bottke, P., Wilkening, M., Geiger, C. A., & Amthauer, G. (2014). DFT Study of the Role of Al³⁺ in the Fast Ion-Conductor Li₇₋₃ₓAll³⁺ₓLa₃Zr₂O₁₂ Garnet. Chemistry of Materials, 26(8), 2617–2623. https://doi.org/10.1021/cm5000999 ( reposiTUm)

Schwarz, K., Breitling, R., & Allen, C. (2013). Computation: A New Open Access Journal of Computational Chemistry, Computational Biology and Computational Engineering. Computation, 1(2), 27–30. https://doi.org/10.3390/computation1020027 ( reposiTUm)

Rocquefelte, X., Schwarz, K., Blaha, P., Kumar, S., & van den Brink, J. (2013). Room-temperature spin-spiral multiferroicity in high-pressure cupric oxide. Nature Communications, 4, 2511. http://hdl.handle.net/20.500.12708/155404 ( reposiTUm)

Kabliman, E., Ruban, A., Blaha, P., Peil, O., & Schwarz, K. (2012). Ab Initio Study of Lattice Site Occupancies in Binary Phases Using a Single-Site Mean Field Model. Applied Sciences, 2, 654–668. http://hdl.handle.net/20.500.12708/163879 ( reposiTUm)

Koch, H. P., Laskowski, R., Blaha, P., & Schwarz, K. (2012). Adsorption of small gold clusters on the h-BN/Rh(111) nanomesh. Physical Review B, 86(155404). https://doi.org/10.1103/physrevb.86.155404 ( reposiTUm)

Rocquefelte, X., Schwarz, K., & Blaha, P. (2012). Theoretical investigations of the magnetic exchange interactions in copper(ii) oxides under chemical and physical pressures. Scientific Reports, 2(759). https://doi.org/10.1038/srep00759 ( reposiTUm)

Haas, P., Tran, F., Blaha, P., & Schwarz, K. (2011). Construction of an optimal GGA functional for molecules and solids. Physical Review B, 83(205117). https://doi.org/10.1103/physrevb.83.205117 ( reposiTUm)

Kabliman, E., Ruban, A. V., Blaha, P., & Schwarz, K. (2011). The atomic site occupancies in the Fe-Cr σ-phase. Solid State Phenomena, 170, 13–16. https://doi.org/10.4028/www.scientific.net/ssp.170.13 ( reposiTUm)

Kabliman, E., Blaha, P., Schwarz, K., Ruban, A. V., & Johansson, B. (2011). Ab 𝘪𝘯𝘪𝘵𝘪𝘰-based mean-field theory of the site occupation in the Fe-Cr σ-phase. Physical Review B, 83(092201). https://doi.org/10.1103/physrevb.83.092201 ( reposiTUm)

Spiel, C., Blaha, P., Suchorski, Y., Schwarz, K., & Rupprechter, G. (2011). CeO₂/Pt(111) interface studied using first-principles density functional theory calculations. Physical Review B, 84(045412). https://doi.org/10.1103/physrevb.84.045412 ( reposiTUm)

Kabliman, E., Blaha, P., Schwarz, K., Peil, O. E., Ruban, A. V., & Johansson, B. (2011). Configurational thermodynamics of the Fe-Cr σ phase. Physical Review B, 84(184206). https://doi.org/10.1103/physrevb.84.184206 ( reposiTUm)

Koch, H. P., Laskowski, R., Blaha, P., & Schwarz, K. (2011). Adsorption of gold atoms on the h-BN/Rh(111) nanomesh. Physical Review B, 84(245410). https://doi.org/10.1103/physrevb.84.245410 ( reposiTUm)

Rocquefelte, X., Schwarz, K., & Blaha, P. (2011). Comment on “‘High-Tc Ferroelectricity Emerging from Magnetic Degeneracy in Cupric Oxide.’” Physical Review Letters, 107(239701). https://doi.org/10.1103/physrevlett.107.239701 ( reposiTUm)

Moll, P. J. W., Kanter, J., McDonald, R. D., Balakirev, F., Blaha, P., Schwarz, K., Bukowski, Z., Zhigadlo, N. D., Katrych, S., Mattenberger, K., Karpinski, J., & Batlogg, B. (2011). Quantum oscillations of the superconductor LaRu₂P₂: Comparable mass enhancement λ ≈ 1 in Ru and Fe phosphides. Physical Review B, 84(224507). https://doi.org/10.1103/physrevb.84.224507 ( reposiTUm)

Blaha, P., Hofstätter, H., Koch, O., Laskowski, R., & Schwarz, K. (2010). Iterative diagonalization in augmented plane wave based methods in electronic structure calculations. Journal of Computational Physics, 229, 453–460. http://hdl.handle.net/20.500.12708/165945 ( reposiTUm)

Rocquefelte, X., Whangbo, M.-H., Villesuzanne, A., Jobic, S., Tran, F., Schwarz, K., & Blaha, P. (2010). Short-range magnetic order and temperature-dependent properties of cupric oxide. Journal of Physics: Condensed Matter, 22, 045502. http://hdl.handle.net/20.500.12708/166337 ( reposiTUm)

Kabliman, E., Blaha, P., & Schwarz, K. (2010). Ab initio study of stabilization of the misfit layer compound (PbS)1.14TaS2. Physical Review B, 82, 125308. http://hdl.handle.net/20.500.12708/167133 ( reposiTUm)

Narayanan, N., Mikhailova, D., Senyshyn, A., Trots, D. M., Laskowski, R., Blaha, P., Schwarz, K., Fuess, H., & Ehrenberg, H. (2010). 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, 024403. http://hdl.handle.net/20.500.12708/167006 ( reposiTUm)

Schwarz, K., Blaha, P., & Trickey, S. B. (2010). Electronic structure of solids with WIEN2k. Molecular Physics, 108, 3147–3166. http://hdl.handle.net/20.500.12708/167334 ( reposiTUm)

Müller, F., Hüfner, S., Sachdev, H., Laskowski, R., Blaha, P., & Schwarz, K. (2010). Epitaxial growth of hexagonal boron nitride on Ag(111). Physical Review B, 82, 113406. http://hdl.handle.net/20.500.12708/167146 ( reposiTUm)

Haas, P., Tran, F., Blaha, P., Schwarz, K., & Laskowski, R. (2009). Insight into the performance of GGA functionals for solid-state calculations. Physical Review B, 80, 195109. http://hdl.handle.net/20.500.12708/165956 ( reposiTUm)

Walther, P., Puchberger, M., Kogler, R., Schwarz, K., & Schubert, U. (2009). Ligand dynamics on the surface of zirconium oxo clusters. Physical Chemistry Chemical Physics, 11, 3640–3647. http://hdl.handle.net/20.500.12708/165520 ( reposiTUm)

Spiel, C., Blaha, P., & Schwarz, K. (2009). Density functional calculations on the charge-ordered and valence-mixed modification of YBaFe₂O₅. Physical Review B, 79, 115123. http://hdl.handle.net/20.500.12708/165437 ( reposiTUm)

Laskowski, R., Gallauner, T., Blaha, P., & Schwarz, K. (2009). 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, 104210. http://hdl.handle.net/20.500.12708/165386 ( reposiTUm)

Fischer, M., Malcherek, T., Bismayer, U., Blaha, P., & Schwarz, K. (2008). Structure and stability of Cd₂Nb₂O₇ and Cd₂Ta₂O₇ explored by ab initio calculations. Physical Review B, 78, 014108. http://hdl.handle.net/20.500.12708/169602 ( reposiTUm)

Perez-Mato, J. M., Blaha, P., Schwarz, K., Aroyo, M., Orobengoa, D., Etxebarria, I., & Garcia, A. (2008). Multiple instabilities in Bi₄Ti₃O₁₂: A ferroelectric beyond the soft-mode paradigm. Physical Review B, 77, 184104. http://hdl.handle.net/20.500.12708/169594 ( reposiTUm)

Tran, F., Schweifer, J., Blaha, P., Schwarz, K., & Novak, P. (2008). PBE+U calculations of the Jahn-Teller effect in PrO₂. Physical Review B, 77, 85123. http://hdl.handle.net/20.500.12708/169560 ( reposiTUm)

Tran, F., Kunes, J., Novak, P., Blaha, P., Marks, L., & Schwarz, K. (2008). Force calculation for orbital-dependent potentials with FP-(L)APW + lo basis sets. Computer Physics Communications, 179, 784–790. http://hdl.handle.net/20.500.12708/170396 ( reposiTUm)

Ryu, S., Das, S. K., Butz, T., Schmitz, W., Spiel, C., Blaha, P., & Schwarz, K. (2008). 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, 094124. http://hdl.handle.net/20.500.12708/169599 ( reposiTUm)

Laskowski, R., Blaha, P., & Schwarz, K. (2008). Bonding of hexagonal BN to transition metal surfaces: An ab initio density-functional theory study. Physical Review B, 78, 045409. http://hdl.handle.net/20.500.12708/170153 ( reposiTUm)

Berner, S., Corso, M., Widmer, R., Groening, O., Laskowski, R., Blaha, P., Schwarz, K., Goriachko, A., Over, H., Gsell, S., Schreck, M., Sachdev, H., Greber, T., & Osterwalder, J. (2007). Boron Nitride Nanomesh: Functionality from a Corrugated Monolayer. Angewandte Chemie International Edition, 46, 5115–5119. http://hdl.handle.net/20.500.12708/169331 ( reposiTUm)

Sferco, S. J., Blaha, P., & Schwarz, K. (2007). Deep multilayer relaxations on the Al(001) surface: Ab initio all-electron calculations. Physical Review B, 76, 075428. http://hdl.handle.net/20.500.12708/169354 ( reposiTUm)

Pardo, V., Blaha, P., Laskowski, R., Baldomir, D., Castro, J., Schwarz, K., & Arias, J. E. (2007). Ising-type behavior in the antiferromagnetic phase of BaCoO₃ from first principles. Physical Review B, 76, 165120. http://hdl.handle.net/20.500.12708/169370 ( reposiTUm)

Laskowski, R., Blaha, P., Gallauner, T., & Schwarz, K. (2007). Single-Layer Model of the Hexagonal Boron Nitride nanomesh on the Rh(111) surface. Physical Review Letters, 98, 106802. http://hdl.handle.net/20.500.12708/169299 ( reposiTUm)

Tran, F., Blaha, P., & Schwarz, K. (2007). Band gap calculations with Becke-Johnson exchange potential. Journal of Physics: Condensed Matter, 19, 196208. http://hdl.handle.net/20.500.12708/169308 ( reposiTUm)

Tran, F., Laskowski, R., Blaha, P., & Schwarz, K. (2007). Performance on molecules, surfaces, and solids of the Wu-Cohen GGA exchange-correlation energy functional. Physical Review B, 75, 115131. http://hdl.handle.net/20.500.12708/169302 ( reposiTUm)

Diviš, M., Peltierová-Vejpravová, J., Rusz, J., Michor, H., Hilscher, G., Blaha, P., & Schwarz, K. (2007). The electronic structure and crystal field of RPt₃Si (R=Pr, Nd, Sm) compounds. Physica B: Condensed Matter, 400(1–2), 114–118. https://doi.org/10.1016/j.physb.2007.06.025 ( reposiTUm)

Pardo, V., Blaha, P., Iglesias, M., Schwarz, K., Baldomir, D., & Arias, J. E. (2007). Erratum: Magnetic structure and orbital ordering in BaCoO₃ from first-principles calculations [Phys. Rev. B 70, 144422 (2004)]. Physical Review B, 75, 59902. https://doi.org/10.1103/PhysRevB.75.059902 ( reposiTUm)

Blöchl, P., Först, C. J., Ashman, C., Schwarz, K., & Huamantinco, A. R. (2006). Molecular design of interfaces based on density-functional simulations. Journal of Inorganic and General Chemistry, 2006, 2075. http://hdl.handle.net/20.500.12708/174207 ( reposiTUm)

Pardo, V., Blaha, P., Schwarz, K., & Baldomir, D. (2006). Possible non-collinear magnetic configurations in BaCoO₃. Physica B: Condensed Matter, 378–380, 556–557. http://hdl.handle.net/20.500.12708/173116 ( reposiTUm)

Schwarz, K. (2006). Materials design of solid electrolytes. Proceedings of the National Academy of Sciences, 103, 3497. http://hdl.handle.net/20.500.12708/173087 ( reposiTUm)

Tran, F., Blaha, P., Schwarz, K., & Novak, P. (2006). Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides. Physical Review B, 74, 155108-1-155108–155110. http://hdl.handle.net/20.500.12708/173165 ( reposiTUm)

Divis, M., Rusz, J., Michor, H., Hilscher, G., Blaha, P., & Schwarz, K. (2005). Magnetic properties of NdNi₂B₂C from first principles calculations. Journal of Alloys and Compounds, 403, 29–33. http://hdl.handle.net/20.500.12708/172371 ( reposiTUm)

Blaha, P., Schwarz, K., & Novak, P. (2005). Electric Field Gradients in Cuprates: Does LDA+U give the Correct Charge Distribution ? International Journal of Quantum Chemistry, 101, 550–556. http://hdl.handle.net/20.500.12708/172817 ( reposiTUm)

Nastos, F., Olejnik, B., Schwarz, K., & Sipe, J. E. (2005). Scissors implementation within length-gauge formulations of the frequency-dependent nonlinear optical response of semiconductors. Physical Review B, 72, 045223–045231. http://hdl.handle.net/20.500.12708/172880 ( reposiTUm)

Kirfel, A., Lippmann, T., Blaha, P., Schwarz, K., Cox, D. F., Rosso, K. M., & Gibbs, G. V. (2005). 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, 301–313. http://hdl.handle.net/20.500.12708/172883 ( reposiTUm)

Lee, S. C., Lee, T., Blaha, P., & Schwarz, K. (2005). Magnetic and half-metallic properties of the full-Heusler alloys Co₂TiX (X=Al,Ga;Si,Ge,Sn;Sb). Journal of Applied Physics, 97, 10C307. http://hdl.handle.net/20.500.12708/172882 ( reposiTUm)

Palade, P., Principi, G., Spataru, T., Blaha, P., Schwarz, K., Kuncser, V., Lo Russo, S., Dal Toe, S., & Yartys, V. A. (2005). Mössbauer study of LaNiSn and NdNiSn compounds and their deuterides. Journal of Radioanalytical and Nuclear Chemistry, 266, 553–556. http://hdl.handle.net/20.500.12708/173020 ( reposiTUm)

Etxebarria, I., Perez-Mato, J. M., Garcia, A., Blaha, P., Schwarz, K., & Rodriguez-Carvajal, J. (2005). Comparison of empirical bond-valence and first-principles energy calculations for a complex structural instability. Physical Review B, 72, 174108. http://hdl.handle.net/20.500.12708/172923 ( reposiTUm)

Spataru, T., Palade, P., Principi, G., Blaha, P., Schwarz, K., Kuncser, V., Lo Russo, S., Dal Toe, S., & Yartys, V. A. (2005). The nature of the hydrogen bond in the LaNiSnH₂ and NdNiSnH. The Journal of Chemical Physics, 122, 124703. http://hdl.handle.net/20.500.12708/172847 ( reposiTUm)

Gibbs, G. V., Cox, D. F., Rosso, K. M., Kirfel, A., Lippmann, T., Blaha, P., & Schwarz, K. (2005). Experimental and theoretical bond critical point properties for model electron density distributions for earth materials. Physics and Chemistry of Minerals, 32, 114–125. http://hdl.handle.net/20.500.12708/172852 ( reposiTUm)

Först, C. J., Ashman, C., Schwarz, K., & Blöchl, P. (2005). Ab-initio simulations on growth and interface properties of epitaxial oxides on silicon. Microelectronic Engineering, 80, 402–407. http://hdl.handle.net/20.500.12708/172851 ( reposiTUm)

Pardo, V., Blaha, P., Iglesias, M., Baldomir, D., Schwarz, K., Pereiro, M., Botana, J., & Arias, J. E. (2005). Bandstructure study of magnetic and orbital order in BaCoO₃. Journal of Magnetism and Magnetic Materials, 290–291, 349–352. http://hdl.handle.net/20.500.12708/172839 ( reposiTUm)

Iglesias, M., Rodriguez, A. M., Blaha, P., Baldomir, D., Pereiro, M., Botana, J., Arias, J. E., & Schwarz, K. (2005). Ab initio electronic structure of rare earth orthoferrites. Journal of Magnetism and Magnetic Materials, 290–291, 396–399. http://hdl.handle.net/20.500.12708/172840 ( reposiTUm)

Palacios, S. L., Iglesias, R., Martínez-Blanco, D., Gorria, P., Perez, M. J., Blanco, J. A., Hernando, A., & Schwarz, K. (2005). High-temperature anti-Invar behavior of γ-Fe precipitates in FeₓCu₁₋ₓ solid solutions: Ferromagnetic phases. Physical Review B, 72, 172401. http://hdl.handle.net/20.500.12708/173309 ( reposiTUm)

Först, C. J., Schwarz, K., & Blöchl, P. (2005). Structural and Electronic Properties of the Interface between the High-k Oxide LaAlO₃ and Si(001). Physical Review Letters, 95, 137602. http://hdl.handle.net/20.500.12708/172898 ( reposiTUm)

Moll, P., Balakirev, F., McDonald, R., Karpinski, J., Bukowski, Z., Blaha, P., Schwarz, K., & Batlogg, B. (2011). Fermi Surface of the Pnictide Superconductor LaRu2P2 studied by quantum oscillations. In Bulletin of the American Physical Society (p. Q23.00004). Bulletin of the American Physical Society. http://hdl.handle.net/20.500.12708/47270 ( reposiTUm)

Spiel, C., Blaha, P., Suchorski, Y., Schwarz, K., & Rupprechter, G. (2011). An insight into the CeO2/Pt(111) interface via first-principles DFT calculations. In European Conference on Surface Science - ECOSS 28 (p. 177). http://hdl.handle.net/20.500.12708/47599 ( reposiTUm)

Schwarz, K. (2009). How mathematics can speed up quantum mechanical calculations of solids. In Mathmod Vienna09 (p. 386). ARGESIM Reports. http://hdl.handle.net/20.500.12708/46375 ( reposiTUm)

Schweifer, J., Blaha, P., & Schwarz, K. (2007). The WIEN2k application plug-in for W2GRID. In 2nd Austrian Grid Symposium (pp. 179–191). Österreichische Computer Gesellschaft. http://hdl.handle.net/20.500.12708/45736 ( reposiTUm)

Pohl, G. W., & Schwarz, K. (2006). Transatlantic Science. In Reflections from the Frontiers: Explorations for the Future, Gordon research conferences 1931-2006 (pp. 123–124). Chemical Heritage Foundation. http://hdl.handle.net/20.500.12708/176125 ( reposiTUm)

Först, C. J., Huamantinco, A. R., Ashman, C., Blöchl, P., & Schwarz, K. (2006). Analysis and design of materials-processes for future transistors. In Proceedings of the International Conference on DFT+TEM 2006 (p. 35). http://hdl.handle.net/20.500.12708/45432 ( reposiTUm)

Perez-Mato, J. M., Blaha, P., Aroyo, M., Garcia, A., & Schwarz, K. (2006). Complex structural instabilities in ferroelectrics: soft modes and beyond. In Proceedings of the International Conference on DFT+TEM 2006 (pp. 60–63). http://hdl.handle.net/20.500.12708/45433 ( reposiTUm)

Divis, M., Rusz, J., Michor, H., Hilscher, G., Blaha, P., & Schwarz, K. (2006). Magnetic properties of NdNi2B2C from first principles calculations. In Proceedings of the International Conference on DFT+TEM 2006 (pp. 91–94). http://hdl.handle.net/20.500.12708/44224 ( reposiTUm)

Schwarz, K., Blaha, P., & Schweifer, J. (2006). From crystal structure to properties of solids with the grid-enabled WIEN2k. In J. Volkert, T. Fahringer, D. Kranzlmüller, & W. Schreiner (Eds.), 1#^{st} Austrian Grid Symposium (pp. 25–35). Österreichische Computer Gesellschaft. http://hdl.handle.net/20.500.12708/45467 ( reposiTUm)

Schwarz, K., & Blaha, P. (2002). Quantum mechanical computations at the atomic scale for material sciences. In H. A. Mang, F. G. Rammerstorfer, & J. Eberhardsteiner (Eds.), Fifth world congress on computational mechanics. Proceedings. http://hdl.handle.net/20.500.12708/45056 ( reposiTUm)

Schwarz, K., & Blaha, P. (2018). DFT calculations of solids in the ground state. In T. Woike & D. Schaniel (Eds.), Structures on different time scales (pp. 67–100). de Gruyter. http://hdl.handle.net/20.500.12708/29717 ( reposiTUm)

Schwarz, K., & Blaha, P. (2017). DFT Calculations for Real Solids. In Handbook of Solid State Chemistry: (pp. 227–260). Wiley-VCH. http://hdl.handle.net/20.500.12708/29448 ( reposiTUm)

Schwarz, K. (2015). Computation of Materials Properties at the Atomic Scale. In Selected Topics in Applications of Quantum Mechanics. InTech. https://doi.org/10.5772/59108 ( reposiTUm)

Schwarz, K., & Blaha, P. (2012). Electronic Structure of Solids and Surfaces with WIEN2k. In Practical Aspects of Computational Chemistry I (pp. 191–207). Springer Science + Business Media. http://hdl.handle.net/20.500.12708/27539 ( reposiTUm)

Först, C. J., Ashman, C., Schwarz, K., & Blöchl, P. (2007). Modelling of Growth of High-k Oxides on Semiconductors. In Advanced Gate Stacks for High-Mobility Semiconductors (pp. 165–179). Springer-Verlag. http://hdl.handle.net/20.500.12708/26101 ( reposiTUm)

Schwarz, K. (2019). Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method. 26. WIEN2k workshop, Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/101156 ( reposiTUm)

Schwarz, K. (2019). Magnetism. 26. WIEN2k workshop, Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/101158 ( reposiTUm)

Schwarz, K. (2019). Density functional theory as implemented in WIEN2k. 30. Edgar Lüscher Seminar 2019, Klosters, Switzerland. http://hdl.handle.net/20.500.12708/101024 ( reposiTUm)

Schwarz, K. (2018). Die Rolle der Theorie (mit WIEN2k) in den Materialwissenschaften. Festkolloquium für Prof. Dr. Eberhard Wassermann, Duisburg, Germany. http://hdl.handle.net/20.500.12708/99788 ( reposiTUm)

Schwarz, K. (2018). Density Functional Theory and the concepts of the APW method. 25th WIEN2k workshop, Boston, United States of America (the). http://hdl.handle.net/20.500.12708/100710 ( reposiTUm)

Schwarz, K. (2017). DFT and the concept of the APW+lo method. 24#^{th} Wien2k Workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/100363 ( reposiTUm)

Schwarz, K. (2017). From the atomic structure to properties of solids using WIEN2k. CECAM Discussion Meeting: Quantum Crystallography: Current developments and future perspectives, Nancy, France. http://hdl.handle.net/20.500.12708/100319 ( reposiTUm)

Schwarz, K. (2016). Density functional theory: from Walter Kohn to simulations of solids using Wien2k. Festkörperkolloquium der Fakultät Physik, TU München, München, Germany. http://hdl.handle.net/20.500.12708/99963 ( reposiTUm)

Schwarz, K. (2016). Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method. 23rd WIEN2k workshop, Hamilton, Canada. http://hdl.handle.net/20.500.12708/99951 ( reposiTUm)

Schwarz, K. (2016). Magnetism. 23rd WIEN2k workshop, Hamilton, Canada. http://hdl.handle.net/20.500.12708/99952 ( reposiTUm)

Rocquefelte, X., Schwarz, K., Blaha, P., & van den Brink, J. (2015). High-pressure cupric oxide: a room-temperature multiferroic. Psi-k 2015, San Sebastian, Spain. http://hdl.handle.net/20.500.12708/99694 ( reposiTUm)

Schwarz, K. (2015). Density functional theory and WIEN2k. Workshop “Structure and Time-Resolution,” Frankfurt, Germany. http://hdl.handle.net/20.500.12708/99789 ( reposiTUm)

Schwarz, K. (2015). Density Functional Theory and the concepts of the APW+lo method. 22nd WIEN2k workshop, Singapore. http://hdl.handle.net/20.500.12708/99663 ( reposiTUm)

Schwarz, K. (2015). Hyperfine Interactions. 22nd WIEN2k workshop, Singapore. http://hdl.handle.net/20.500.12708/99665 ( reposiTUm)

Schwarz, K. (2015). Magnetism (FM, FSM, AFM). 22nd WIEN2k workshop, Singapore. http://hdl.handle.net/20.500.12708/99664 ( reposiTUm)

Schwarz, K. (2015). The WIEN2k program: From the atomic structure to properties of solids and surfaces. Physics seminar, University Würzburg, Würzburg, Germany. http://hdl.handle.net/20.500.12708/99616 ( reposiTUm)

Rettenwander, D., Blaha, P., Laskowski, R., Schwarz, K., Bottke, P., Wilkening, M., & Amthauer, G. (2014). A DFT study of the role of Al³⁺ in the fast ioni conductor Li₇₋₃ₓAl₃₋ₓLa₃Zr₂O₁₂ garnets. 29. Workshop on Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/99321 ( reposiTUm)

Rocquefelte, X., Blaha, P., Schwarz, K., Kumar, S., & van den Brink, J. (2014). High pressure cupric oxide: a root temperature multiferroic. 29. Workshop on Novel Materials and Superconductivity, Obertraun, Austria. http://hdl.handle.net/20.500.12708/99320 ( reposiTUm)

Schwarz, K. (2014). DFT and the concepts of the APW+lo method. 21th WIEN2k workshop, Nantes, France. http://hdl.handle.net/20.500.12708/99385 ( reposiTUm)

Blaha, P., Rettenwander, D., Laskowski, R., Schwarz, K., Bottke, P., Wilkening, M., Geiger, C. A., & Amthauer, G. (2014). A DFT study of Al-NMR in the fast ion-conductor Li₇₋₃ₓAlₓLa₃Zr₂O₁₂. 3rd International Conference on Advanced Materials Modelling: ICAMM 2014, Nantes, France. http://hdl.handle.net/20.500.12708/99383 ( reposiTUm)

Schwarz, K. (2014). Introduction to density functional theory. 22. WIEN2k workshop, Warschau, Poland. http://hdl.handle.net/20.500.12708/99406 ( reposiTUm)

Schwarz, K. (2013). How theory can contribute to materials science illustrated with WIEN2k calculations. Solid State Physics Seminar, ETH Zürich, Zürich, Switzerland. http://hdl.handle.net/20.500.12708/99052 ( reposiTUm)

Schwarz, K. (2013). Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method. 20th Wienk-workshop, Pennstate, United States of America (the). http://hdl.handle.net/20.500.12708/99077 ( reposiTUm)

Schwarz, K. (2013). Electronic structure and the Wien Program. Symposium zum 70. Geburtstag von W. Hanke, Würzburg, Germany. http://hdl.handle.net/20.500.12708/99068 ( reposiTUm)

Schwarz, K. (2013). Electronic structure of solids and surfaces with Wien2k. Anorganisch-Chemisches Kolloquium, RWTH Aachen, Aachen, Germany. http://hdl.handle.net/20.500.12708/99032 ( reposiTUm)

Kabliman, E., Ruban, A., Peil, O., Blaha, P., Schwarz, K., & Johansson, B. (2012). Ab initio-based mean field theory of site occupation in binary sigma phases. 76. Jahrestagung der DPG und DPG Frühjahrstagung, Berlin, EU. http://hdl.handle.net/20.500.12708/98747 ( reposiTUm)

Schwarz, K. (2012). From formalism via computer simulations towards novel materials. Electronic structure theory for materials modelling: from early days to current success, Stockholm, EU. http://hdl.handle.net/20.500.12708/98765 ( reposiTUm)

Schwarz, K. (2012). Density functional theory and the concepts of the augmented plane wave plus local orbitals method. 19th WIEN2k workshop, Tokyo, Japan, Non-EU. http://hdl.handle.net/20.500.12708/98786 ( reposiTUm)

Schwarz, K. (2012). Large scale applications with WIEN2k. 19th WIEN2k workshop, Tokyo, Japan, Non-EU. http://hdl.handle.net/20.500.12708/98790 ( reposiTUm)

Schwarz, K. (2012). Magnetism. 19th WIEN2k workshop, Tokyo, Japan, Non-EU. http://hdl.handle.net/20.500.12708/98788 ( reposiTUm)

Schwarz, K. (2011). Electronic structure of Solids and Surfaces studied with WIEN2k. Functionality from Heterostructures, Obergurgl, Austria. http://hdl.handle.net/20.500.12708/98552 ( reposiTUm)

Spiel, C., Blaha, P., Suchorski, Y., Schwarz, K., & Rupprechter, G. (2011). An insight into the CeO₂/Pt(111) interface via first-principles DFT calculations. 14. Österreichische Chemietage 2011, Linz, Austria. http://hdl.handle.net/20.500.12708/98630 ( reposiTUm)

Müller, F., Hüfner, S., Sachdev, H., Laskowski, R., Blaha, P., & Schwarz, K. (2011). Epitaxial Growth of hexagonal Boron Nitride Monolayers by a three-step boration-oxydation-nitration process. Frühjahrstagung des Arbeitskreises Festkörperphysik der DPG, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/98482 ( reposiTUm)

Schwarz, K. (2011). The all-electron approach for solids and surfaces with Wien2k. Workshop: “Progress and Future Challenges in Computational Materials Science,” Bremen, Germany, EU. http://hdl.handle.net/20.500.12708/98485 ( reposiTUm)

Schwarz, K. (2011). Ab-initio calculations of solids and surfaces. DFG-SPP1415: Winterschool “Theorie und Simulation von Ferkörpern und ihren Eigenschaften,” Eisenach, Germany, EU. http://hdl.handle.net/20.500.12708/98484 ( reposiTUm)

Schwarz, K. (2011). Large scale applications with WIEN2k. WIEN2k-2011, State College, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/98517 ( reposiTUm)

Schwarz, K. (2011). Density functional theory and the concepts of the APW+lo methed. WIEN2k-2011, State College, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/98515 ( reposiTUm)

Schwarz, K. (2011). DFT electronic structure calculations of solids with WIEN2k. Concluding Conference of SFB 491: Magnetic heterostructures, Bochum, EU. http://hdl.handle.net/20.500.12708/98547 ( reposiTUm)

Schwarz, K., & Blaha, P. (2010). Electronic structure of solids using WIEN2k. GAMM 2010, Karlsruhe, Germany, EU. http://hdl.handle.net/20.500.12708/98254 ( reposiTUm)

Schwarz, K. (2010). Electronic Structure of Solids with WIEN2k. 50th Sanibel Symposium, St.Simons Island, Georgia, USA, Non-EU. http://hdl.handle.net/20.500.12708/98239 ( reposiTUm)

Schwarz, K. (2010). Electronic structure of solids and surfaces studied with WIEN2k. 19th conference on current trends in computational chemistry, Jackson, MS, USA, Non-EU. http://hdl.handle.net/20.500.12708/98345 ( reposiTUm)

Schwarz, K. (2010). How computations revolutionized our understanding of modern materials. 25. Workshop “Novel Materials and Superconductivity,” Planneralm, Austria. http://hdl.handle.net/20.500.12708/98234 ( reposiTUm)

Schwarz, K. (2010). All-electron theory based on the augmented-plane-wave (APW) plus local orbital method. WE-Heraeus School on Physics: Density Functional Theory and its Application in Crystallography, Aachen, Germany, EU. http://hdl.handle.net/20.500.12708/98222 ( reposiTUm)

Schwarz, K. (2010). DFT calculations with WIEN2k. Workshop on Physics of New Materials, Zürich, Non-EU. http://hdl.handle.net/20.500.12708/98319 ( reposiTUm)

Kabliman, E., Blaha, P., Schwarz, K., & Ruban, A. (2010). The atomic site occupancies in the Fe-Cr σ-phase. 17th Int. Conf. Solid Compounds of Transition Elements, Annecy, France, EU. http://hdl.handle.net/20.500.12708/98333 ( reposiTUm)

Kabliman, E., Ruban, A., Blaha, P., & Schwarz, K. (2010). Disorder and atomic site distributions in the Fe-Cr and other binary alloys with the σ-phase structure. #Psi#_{k}-2010 Conference, Berlin, EU. http://hdl.handle.net/20.500.12708/98328 ( reposiTUm)

Kabliman, E., Blaha, P., & Schwarz, K. (2010). Mechanism of stabilization of the misfit layer compound (PbS)1.14TaS2. Summerschool on Computational Materials Science, San Sebastian, Spain, EU. http://hdl.handle.net/20.500.12708/98310 ( reposiTUm)

Schwarz, K. (2010). Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method. 17th WIEN2k workshop, Nantes, EU. http://hdl.handle.net/20.500.12708/98305 ( reposiTUm)

Schwarz, K., Blaha, P., & Laskowski, R. (2009). A new iterative diagonalization for WIEN2k. Projektkoordinierungstreffen AGRID-2, Linz, Austria. http://hdl.handle.net/20.500.12708/98002 ( reposiTUm)

Schwarz, K. (2009). Magnetism (FM, FSM, AFM). 16th WIEN2k workshop: WIEN2009@PennState, PennState University, State College, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/98020 ( reposiTUm)

Schwarz, K. (2009). Large scale applications with WIEN2k. 16th WIEN2k workshop: WIEN2009@PennState, PennState University, State College, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/98022 ( reposiTUm)

Haas, P., Tran, F., Blaha, P., & Schwarz, K. (2009). Insight into the performance of (recently proposed) GGA functionals. DFT09, Lyon, France, EU. http://hdl.handle.net/20.500.12708/98060 ( reposiTUm)

Schwarz, K. (2009). Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method. 16th WIEN2k workshop: WIEN2009@PennState, PennState University, State College, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/98018 ( reposiTUm)

Schwarz, K. (2009). Electronic structure of solids and surfaces: WIEN2k. DFT meets Solid State Chemistry & 8th Tutorial Hands-on-FPLO, Dresden, Germany, EU. http://hdl.handle.net/20.500.12708/98085 ( reposiTUm)

Tran, F., Blaha, P., & Schwarz, K. (2009). Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. DFT09, Lyon, France, EU. http://hdl.handle.net/20.500.12708/98061 ( reposiTUm)

Fischer, M., Malcherek, T., Bismayer, U., Blaha, P., & Schwarz, K. (2008). Ab-initio calculation of structural instabilities in cadmium pyroniobate. 16. Jahrestagung der Deutschen Gesellschaft für Kristallographie, Erlangen, Deutschland, EU. http://hdl.handle.net/20.500.12708/97730 ( reposiTUm)

Schwarz, K. (2008). Jahn-Teller distortions in PrO₂ and BN nanomesh on Rh(111). 23. Workshop on Novel Materials and Superconductivity, Planneralm, Austria. http://hdl.handle.net/20.500.12708/97719 ( reposiTUm)

Schwarz, K. (2008). From crystal structure to materials properties with WIEN2k. Festkörper-Kolloquium Physik, TU München, München, Germany, EU. http://hdl.handle.net/20.500.12708/97715 ( reposiTUm)

Schwarz, K. (2008). Density functional theory and the concepts of the augmented-plane-wave plos local orbitals method. 15th WIEN - workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/97737 ( reposiTUm)

Schwarz, K. (2008). Magnetism. 15th WIEN - workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/97739 ( reposiTUm)

Blaha, P., & Schwarz, K. (2008). Materialsimalationen auf atomarer Skala. Austrian Grid 2 - Kickoff-Meeting, Linz, Austria. http://hdl.handle.net/20.500.12708/97750 ( reposiTUm)

Schwarz, K. (2008). Nanomesh: h-BN on transition metal (111) surfaces. 15th WIEN - workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/97742 ( reposiTUm)

Schwarz, K. (2008). From crystal structure to materials properties with WIEN2k. International Symposium on Structure-Property Relationships in Solid State Materials, Nantes, EU. http://hdl.handle.net/20.500.12708/97801 ( reposiTUm)

Schwarz, K. (2008). Electronic Structure of solids and surfaces: WIEN2k. International workshop on computational materials science, Cairo, Egypt, Non-EU. http://hdl.handle.net/20.500.12708/97857 ( reposiTUm)

Schwarz, K. (2007). Density functional theory and the concepts of the augmented plane wave method. 14th WIEN2k workshop, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97504 ( reposiTUm)

Schwarz, K. (2007). h-BN/rh(111) nanomesh. 14th WIEN2k workshop, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97506 ( reposiTUm)

Blaha, P., Laskowski, R., Gallauner, T., & Schwarz, K. (2007). Simulations of the h-BN/Rh(111) nanomesh. ICMAT 2007, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97510 ( reposiTUm)

Laskowski, R., Blaha, P., Gallauner, T., & Schwarz, K. (2007). BN nanomesh on metal surfaces - Single layer model. ICMAT 2007, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97509 ( reposiTUm)

Schwarz, K., & Blaha, P. (2007). Materials Science with WIEN2k. Aurora 2007 Conference on Scientific Computing, Wien, Austria. http://hdl.handle.net/20.500.12708/97489 ( reposiTUm)

Schwarz, K. (2007). Von der Kristallstruktur zu Eigenschaften durch Computersimulationen. Physikalisches Kolloquium Kassel, Kassel, Germany, EU. http://hdl.handle.net/20.500.12708/97484 ( reposiTUm)

Schwarz, K. (2007). Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method. WIEN2007 workshop, PennState University, College Park, PA, USA, Non-EU. http://hdl.handle.net/20.500.12708/97491 ( reposiTUm)

Schwarz, K. (2007). How density functional calculations can help us to understand solids. Institute for High Performance Computing, Singapore, Singapore, Non-EU. http://hdl.handle.net/20.500.12708/97503 ( reposiTUm)

Tran, F., Blaha, P., Schwarz, K., & Novak, P. (2007). Implementation and test of various functionals for solid-state calculations. DFT07, Amsterdam, NL, EU. http://hdl.handle.net/20.500.12708/97521 ( reposiTUm)

Schwarz, K. (2007). DFT calculations of crystals and surfaces with WIEN2k. 43rd Symposium on Theoretical Chemistry, Saarbrücken, Germany, EU. http://hdl.handle.net/20.500.12708/97524 ( reposiTUm)

Schwarz, K. (2007). Computersimulationenen von Festkörpern und Oberflächen mit WIEN2k. Chemisch Physikalische Gesellschaft, Wien, Austria. http://hdl.handle.net/20.500.12708/97535 ( reposiTUm)

Schwarz, K. (2007). From crystal structures to material properties with WIEN2k. Ansys Conference, Dresden, EU. http://hdl.handle.net/20.500.12708/97571 ( reposiTUm)

Schwarz, K. (2007). Electronic structure calculations of large systems with WIEN2k. IFW-Kolloquium, Dresden, EU. http://hdl.handle.net/20.500.12708/97570 ( reposiTUm)

Schwarz, K. (2007). Quantenmechanische Festkörpersimulation mit WIEN2k. 16. Diskussionstagung Anorganisch-Technische Chemie, Frankfurt, EU. http://hdl.handle.net/20.500.12708/97466 ( reposiTUm)

Schwarz, K. (2007). DFT Simulations of surfaces with WIEN2k. 1st IMPRS-CS workshop, Ringberg, Germany, EU. http://hdl.handle.net/20.500.12708/97464 ( reposiTUm)

Schwarz, K. (2007). Nanomesh auf Metalloberflächen: ab initio Simulationen. Physikalisches Kolloquium der Universität Graz, Graz, Austria. http://hdl.handle.net/20.500.12708/97481 ( reposiTUm)

Musso, M., Reinmüller, A., Knoll, P., Lottermoser, W., Madl, P., Dittrich, H., Schmidt, G., Blaha, P., Schwarz, K., Ambrosch-Draxl, C., & Krenn, K. (2007). A Raman spectroscopic study of Stibnite (Sb₂S₃). 22th workshop on “Novel materials and superconductors,” Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/97463 ( reposiTUm)

Musso, M., Reinmüller, A., Knoll, P., Dittrich, H., Krenn, K., Schmidt, G., Blaha, P., Schwarz, K., & Ambrosch-Draxl, C. (2007). Raman spectroscopy of Stibnite (Sb₂S₃). 57. Jahrestagung der Österreichischen Physikalischen Gesellschaft, Donau-Universität Krems, Austria, Austria. http://hdl.handle.net/20.500.12708/97529 ( reposiTUm)

Laskowski, R., Blaha, P., Gallauner, T., & Schwarz, K. (2006). Boron nitride nanomesh on metal surfaces. 21. Workshop on Novel Materials and Superconductivity, Planneralm/Stmk., Austria. http://hdl.handle.net/20.500.12708/97228 ( reposiTUm)

Schwarz, K. (2006). Atomic scale simulations of modern materials with WIEN2k. Jozef Stefan Institut, Ljubljana, EU. http://hdl.handle.net/20.500.12708/97240 ( reposiTUm)

Gallauner, T., Blaha, P., & Schwarz, K. (2006). Density functional theory simulations of B-K and N-K NEXAFS spectra of h-BN/Ni(111). Nanomesh Workshop 2006, Braunwald,CH, Non-EU. http://hdl.handle.net/20.500.12708/97291 ( reposiTUm)

Blaha, P., Laskowski, R., Gallauner, T., & Schwarz, K. (2006). h-BN on transition metal surfaces. Nanomesh Workshop 2006, Braunwald,CH, Non-EU. http://hdl.handle.net/20.500.12708/97290 ( reposiTUm)

Laskowski, R., Blaha, P., Gallauner, T., & Schwarz, K. (2006). Interaction of h-BN with metal surfaces. Nanomesh Workshop 2006, Braunwald,CH, Non-EU. http://hdl.handle.net/20.500.12708/97293 ( reposiTUm)

Schwarz, K. (2006). DFT atomic scale simulations of modern materials with WIEN2k. IFW-Kolloquium, Dresden, EU. http://hdl.handle.net/20.500.12708/97313 ( reposiTUm)

Schwarz, K. (2006). Simulation moderner Festkörpermaterialien mit WIEN2k. Physikalisches Kolloquium, Universität Würzburg, Würzburg, EU. http://hdl.handle.net/20.500.12708/97317 ( reposiTUm)

Schwarz, K. (2006). DFT calculations with WIEN2k. Mineral Physics with Computation and Experiment (CECAM/Psi-k workshop), Lyon, Fr, EU. http://hdl.handle.net/20.500.12708/97269 ( reposiTUm)

Schwarz, K. (2006). Density functional theory and the concepts of the augmented-plane-wave plus local orbitals. 12th WIEN2k workshop, WIEN, Austria. http://hdl.handle.net/20.500.12708/97251 ( reposiTUm)

Musso, M., Dittrich, H., Schmidt, G., Blaha, P., Schwarz, K., & Knoll, P. (2006). A raman spectroscopic study of stibnite Sb₂S₃. 56. Jahrestagung der Österreichischen Physikalischen Gesellschaft 2006, Graz, Austria. http://hdl.handle.net/20.500.12708/97296 ( reposiTUm)

Schmidt, G., Blaha, P., & Schwarz, K. (2006). DFT-Berechnungen von Sulfosalzen mit WIEN2k. Universität Salzburg, Salzburg, Austria. http://hdl.handle.net/20.500.12708/97271 ( reposiTUm)

Schwarz, K. (2005). Charge-, Spin- and Orbital ordering. DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA, Austria. http://hdl.handle.net/20.500.12708/96874 ( reposiTUm)

Schwarz, K. (2005). Referenz IBM e1350-Cluster. 1st Education Day / IBM Austria, Wien, Austria. http://hdl.handle.net/20.500.12708/96866 ( reposiTUm)

Schwarz, K. (2005). From APW to LAPW to (L)APW+lo. DFT Calculations for Modelling Materials and Bio-Molecular Properties and Functions, IPAM at UCLA, Los Angeles, CA, USA, Austria. http://hdl.handle.net/20.500.12708/96870 ( reposiTUm)

Schwarz, K. (2005). From crystal structure to properties using WIEN2k. Scientific Computing Challenges in Electronic Structure Computations, Wolfgang Pauli Institut, Univ. Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/96877 ( reposiTUm)

Blaha, P., Schwarz, K., Laskowski, R., & Gallauner, T. (2005). The BN/Me(111) interface. Nanomesh Steering-Committee, Nottingham/UK, Austria. http://hdl.handle.net/20.500.12708/96950 ( reposiTUm)

Schwarz, K. (2005). From crystal structure to properties of solids with the grid-enabled WIEN2k. 1st Austrian Grid Symposium, Hagenberg,Austria, Austria. http://hdl.handle.net/20.500.12708/96949 ( reposiTUm)

Pardo, V., Rivas, J., Baldomir, D., Blaha, P., Iglesias, M., & Schwarz, K. (2005). Magnetic Clusters in the series SrₓBa₁₋ₓCoO₃ described using WIEN2k. 20. Workshop on Novel materials and Superconductivity, Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/96654 ( reposiTUm)

Pardo, V., Blaha, P., Schwarz, K., & Baldomir, D. (2005). Possible non-collinear configurations in BaCoO₃. SCES 05 (Strongly correlated electron systems), Wien, Austria. http://hdl.handle.net/20.500.12708/96848 ( reposiTUm)

Schwarz, K. (2005). Dichtefunktionalrechnungen für interessante Materialprobleme. Universität Paderborn, Physikalisches Kolloquium, Paderborn, Deutschland, Austria. http://hdl.handle.net/20.500.12708/96801 ( reposiTUm)

Schwarz, K. (2005). Materials science calculations with the Grid enabled WIEN2k. Scientific Grid-Computing, TU Wien, Austria. http://hdl.handle.net/20.500.12708/96805 ( reposiTUm)

Schwarz, K. (2005). Density functional theory and the concepts of the augmented-plan-wave plus local orbitals method. 11th WIEN2k Workshop: Wien2005, Kyoto, Japan, Austria. http://hdl.handle.net/20.500.12708/96808 ( reposiTUm)

Schwarz, K. (2005). Large-Scale Applications with WIEN2k open new dimensions in Material Sciences. 11th Aurora plenary meeting, Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/96812 ( reposiTUm)

Schwarz, K. (2005). DFT and its application to solids using the WIEN2k program. International workshop in Computational Materials Science, Lanzhou, China, Austria. http://hdl.handle.net/20.500.12708/96811 ( reposiTUm)

Schwarz, K. (2005). Recent results with WIEN2k. International workshop in Computational Materials Science, Lanzhou, China, Austria. http://hdl.handle.net/20.500.12708/96810 ( reposiTUm)

Schwarz, K. (2004). Fundamentals of DFT and the Program WIEN2k. Computational Crystallography Workshop 2004, Aachen, Austria. http://hdl.handle.net/20.500.12708/96172 ( reposiTUm)

Schweifer, J., Schwarz, K., & Blaha, P. (2004). W2Grid, a grid computing infrastructure for WIEN2k. 19. Workshop on Novel Materials and Superconductivity, Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/96250 ( reposiTUm)

Pardo, V., Blaha, P., Schwarz, K., Iglesias, M., Baldomir, D., & Arias, J. E. (2004). Magnetic structure and orbital ordering in BaCoO₃ using WIEN2k. 19. Workshop on Novel Materials and Superconductivity, Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/96249 ( reposiTUm)

Först, C. J., Ashman, C., Schwarz, K., & Blöchl, P. (2004). The SrTiO₃/Si Interface: Insights from Ab-Initio Simulations. CECAM workshop: Atomic processes at semiconductor-oxide interfaces in microelectronic devices, Lyon, France, Austria. http://hdl.handle.net/20.500.12708/96488 ( reposiTUm)

Pardo, V., Blaha, P., Iglesias, M., Baldomir, D., Schwarz, K., Pereiro, M., Botana, J., & Arias, J. E. (2004). Ab initio study of magnetic and orbital ordering in BaCoO₃. JEMS’04 (Joint European Magnetism Symposium), Dresden, Germany, Austria. http://hdl.handle.net/20.500.12708/96486 ( reposiTUm)

Iglesias, M., Rodriguez, A. M., Blaha, P., Baldomir, D., Pereiro, M., Botana, J., Arias, J. E., & Schwarz, K. (2004). Ab initio electronic structure of rare earth orthoferrites. JEMS’04 (Joint European Magnetism Symposium), Dresden, Germany, Austria. http://hdl.handle.net/20.500.12708/96487 ( reposiTUm)

Schwarz, K., & Först, C. J. (2004). Material for future transistors, Strontiumtitanate on Silicon. 9th AURORA Plenary Meeting, Strobl/Wolfgangsee, Austria. http://hdl.handle.net/20.500.12708/96466 ( reposiTUm)

Schwarz, K. (2004). DFT and the APW+lo method. Wien2k workshop: WIEN2004, PennState University, State Collage, USA, Austria. http://hdl.handle.net/20.500.12708/96482 ( reposiTUm)

Schwarz, K. (2004). An LDA+U study of magnetic and orbital ordering in BaCoO₃. 2nd Int.Workshop: Ordering Phenomena in Transition Metal Oxides, Wildbad Kreuth, Germany, Austria. http://hdl.handle.net/20.500.12708/96493 ( reposiTUm)

Schwarz, K. (2004). Dichtefunktionaltheorie für moderne Materialien. GDCh-Kolloquium Hannover, Universität Hannover, Austria. http://hdl.handle.net/20.500.12708/96464 ( reposiTUm)

Schwarz, K. (2004). Elektronische Struktur und Eigenschaften von Festkörpern. Augsburger Physikalisches Kolloquium, Augsburg, Deutschland, Austria. http://hdl.handle.net/20.500.12708/96457 ( reposiTUm)

Perez-Mato, J. M., Blaha, P., Aroyo, M., Schwarz, K., & Parlinski, K. (2003). The mechanism of ferroelectricity in Aurivillius materials. 9th WIEN workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/96035 ( reposiTUm)

Schwarz, K. (2003). WIEN2k, a Grid enabled program for quantum mechan. Calculations of solids. SFB 11 Aurora, FWF Hearing, 1090 Wien, Austria. http://hdl.handle.net/20.500.12708/95838 ( reposiTUm)

Schwarz, K. (2003). Overview of Aurora, Phase II. SFB 11 Aurora, FWF Hearing, 1090 Wien, Austria. http://hdl.handle.net/20.500.12708/95837 ( reposiTUm)

Schwarz, K., Blaha, P., Laskowski, R., & Madsen, G. (2003). Overview of WIEN2k. TMR-workshop on FLAPW development, Juelich, BRD, Austria. http://hdl.handle.net/20.500.12708/95839 ( reposiTUm)

Schwarz, K. (2003). DFT and the concepts of the APW+lo method. 9th WIEN workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/96032 ( reposiTUm)

Laskowski, R., Blaha, P., & Schwarz, K. (2003). Non-collinear magnetism. 9th WIEN workshop, Vienna, Austria. http://hdl.handle.net/20.500.12708/96037 ( reposiTUm)

Först, C. J., Ashman, C., Schwarz, K., & Blöchl, P. (2003). Growth of high-K Oxides on Silicon: SrTiO₃/Si(001). Application of Density-Functional Theory in Condensed-Matter Physics, Surface Physics,Chemistry, Engineering, and Biology, Berlin, Deutschland, Austria. http://hdl.handle.net/20.500.12708/96073 ( reposiTUm)

Schwarz, K. (2003). DFT calculations of solids using WIEN2k. Universite Pierre & Marie Curie, Paris, France, Austria. http://hdl.handle.net/20.500.12708/96074 ( reposiTUm)

Schwarz, K. (2003). Quantum mechanical calculations at the atomic scale. Ecole Centrale Paris, Paris, Frankreich, Austria. http://hdl.handle.net/20.500.12708/96075 ( reposiTUm)

Schwarz, K. (2003). The linearized augmented plane wave method. 86.Bunsen-Kolloquium: Bestimmung von Materialeigenschaften mit Dichte-Funktional-Methoden, Darmstadt, Austria. http://hdl.handle.net/20.500.12708/96078 ( reposiTUm)

Schwarz, K. (2003). Quantum mechanical calculations of solids using WIEN2k. Numerical and Symbolic Scientific Computing, St.Wolfgang, Österreich, Austria. http://hdl.handle.net/20.500.12708/96076 ( reposiTUm)

Schwarz, K. (2003). Spektroskopische Daten, Austrittsarbeiten. 86.Bunsen-Kolloquium: Bestimmung von Materialeigenschaften mit Dichte-Funktional-Methoden, Darmstadt, Austria. http://hdl.handle.net/20.500.12708/96079 ( reposiTUm)

Perez-Mato, J. M., Blaha, P., Parlinski, K., Schwarz, K., Aroyo, M., Elcoro, L., & Izaola, Z. (2003). Competing instabilities in ferroelectric Aurivillius compounds. European meeting on Ferroelectricity, EMF 2003, Cambridge, UK, Austria. http://hdl.handle.net/20.500.12708/96072 ( reposiTUm)

Schwarz, K. (2003). DFT calculations of complex solids using WIEN2k. Structure and Dynamics of Heterogeneous Systems-SDHS’03, Duisburg, Germany, Austria. http://hdl.handle.net/20.500.12708/96108 ( reposiTUm)

Walther, P., Först, C. J., Schubert, U., & Schwarz, K. (2002). PAW simulation of Zr-oxide nanoclusters. 17. Workshop on Novel Materials and Superconductivity, Planneralm, Austria, Austria. http://hdl.handle.net/20.500.12708/95716 ( reposiTUm)

Walther, P., Först, C. J., Schubert, U., & Schwarz, K. (2002). PAW simulation of Zr-oxide nanoclusters. 13. Edgar Lüscher Seminar, Zerneus, Schweiz, Austria. http://hdl.handle.net/20.500.12708/95715 ( reposiTUm)

Schwarz, K. (2002). Density functional theory (DFT) and band structure calculations using WIEN2k. 13. Edgar Lüscher Seminar, Zerneus, Schweiz, Austria. http://hdl.handle.net/20.500.12708/95714 ( reposiTUm)

Madsen, G., Schwarz, K., Blaha, P., & Singh, D. J. (2002). Magnetic inclusion compounds: The alkali-electro sodalites and rare-earth containing chlathrates. ESCM2002: Electronic Structure and Computational Magnetism, Washington DC, USA, Austria. http://hdl.handle.net/20.500.12708/95701 ( reposiTUm)

Schwarz, K. (2002). Bandstructures and the APW+lo method. Workshop on Computational  Condensed Matter Physics, Isfahan, Iran, Austria. http://hdl.handle.net/20.500.12708/95702 ( reposiTUm)

Schwarz, K. (2002). Simulations of modern materials using density functional calculations with WIEN2k. Shiraz University, Physicsseminar, Shiraz, Iran, Austria. http://hdl.handle.net/20.500.12708/95717 ( reposiTUm)

Schwarz, K. (2002). Quantum mechanical simulations in material sciences. Isfahan University of Technology, Physicsseminar, Isfahan, Iran, Austria. http://hdl.handle.net/20.500.12708/95718 ( reposiTUm)

Schwarz, K. (2002). Recent developments of the WIEN code. Workshop on “Electronic Structure Theory” (in honor of B.Johansson), Uppsala, Sweden, Austria. http://hdl.handle.net/20.500.12708/95719 ( reposiTUm)

Schwarz, K. (2002). APW calculations with WIEN2k. Workshop on “Electronic structure of solids” (in honor of H.Eschrig), Dresden, Germany, Austria. http://hdl.handle.net/20.500.12708/95720 ( reposiTUm)

Schwarz, K. (2002). Quantum mechanical computations at the atomic scale for materials sciences. 5th World Congress on Computational Mechanics, Vienna, Austria, Austria. http://hdl.handle.net/20.500.12708/95721 ( reposiTUm)

Schwarz, K. (2002). Density functional calculations with LDA+U and the WIEN2k code. Workshop on Magnetic heterostructures (SFB 491), Bochum, Germany, Austria. http://hdl.handle.net/20.500.12708/95722 ( reposiTUm)

Schwarz, K. (2002). Density functional theory (DFT) and the concepts of the augmented-plane-wave plus local orbitals (APW+lo) method. WIEN2002: WIEN2k Workshop @ Penn State, PennState University, State College, USA, Austria. http://hdl.handle.net/20.500.12708/95704 ( reposiTUm)

Blaha, P., & Schwarz, K. (2009). Abschlussbericht AGRID-2 (No. 2). http://hdl.handle.net/20.500.12708/35580 ( reposiTUm)

Blaha, P., & Schwarz, K. (2009). Materialsimulationen auf atomarer Skala (No. 3). http://hdl.handle.net/20.500.12708/35581 ( reposiTUm)

Schweifer, J., Tran, F., Blaha, P., & Schwarz, K. (2008). Report on the optimization of W2GRID (No. 1). http://hdl.handle.net/20.500.12708/34999 ( reposiTUm)

Blaha, P., & Schwarz, K. (2008). Austrain Grid Bericht 2008-1. http://hdl.handle.net/20.500.12708/32785 ( reposiTUm)

Schweifer, J., Blaha, P., & Schwarz, K. (2007). Rechenumgebung für materialwissenschaftliche Anwendungen. http://hdl.handle.net/20.500.12708/32632 ( reposiTUm)

Zima, H., & Schwarz, K. (2006). Endbericht “SFB Aurora” (Advanced Models, Applications and Software Systems) for High Performance Computing. http://hdl.handle.net/20.500.12708/32592 ( reposiTUm)

Koch, O., Blaha, P., & Schwarz, K. (2006). Davidson-Like Iterative Methods for Generalized Eigenproblems Occurring in Self-Consistent Field Computations of the Electronic Structure (AG-DA7-1-2006_v1). http://hdl.handle.net/20.500.12708/32621 ( reposiTUm)

Schweifer, J., Tran, F., Blaha, P., & Schwarz, K. (2006). Test calculations with WIEN2k on AGrid (AG-DA7-2-2006_v1). http://hdl.handle.net/20.500.12708/32622 ( reposiTUm)

Schweifer, J., Blaha, P., & Schwarz, K. (2006). Report on grid middleware requirements for WIEN2k (AG-DA7-3-2006_v1). http://hdl.handle.net/20.500.12708/32623 ( reposiTUm)

Fahringer, T., Pflug, G., Schwarz, K. H., Scrinzi, A., & Zima, H. (2006). Endbericht für den SFB AURORA 1997 -2007. http://hdl.handle.net/20.500.12708/31307 ( reposiTUm)

Blaha, P., Schwarz, K., Schweifer, J., Laskowski, R., & Olejnik, B. (2005). Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k. http://hdl.handle.net/20.500.12708/32435 ( reposiTUm)

Blaha, P., Schwarz, K., Laskowski, R., & Gallauner, T. (2005). Simulations of the Nanomesh. http://hdl.handle.net/20.500.12708/32437 ( reposiTUm)

Schwarz, K. (2005). Wien2k, a grid-enabled program for quantum mechanical calculations of solids. http://hdl.handle.net/20.500.12708/32436 ( reposiTUm)

Blaha, P., Schwarz, K., Först, C. J., Schweifer, J., Laskowski, R., & Olejnik, B. (2004). Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k. http://hdl.handle.net/20.500.12708/32305 ( reposiTUm)

Blaha, P., Schwarz, K., Först, C. J., Schweifer, J., Olejnik, B., & Laskowski, R. (2003). Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k. http://hdl.handle.net/20.500.12708/32255 ( reposiTUm)

Blaha, P., Schwarz, K., Kvasnicka, D. F., Madsen, G., & Laskowski, R. (2002). Berechnung der elektronischen Struktur von Festkörpern mittels des selbstentwickelten Programmpaketes WIEN2k. http://hdl.handle.net/20.500.12708/32254 ( reposiTUm)