Publications

Bechstedt F, Fuchs F, Kresse G. Ab-initio theory of semiconductor band structures: New developments and progress. Physica Status Solidi. B: Basic Research. 2009;246(8):1877-1892. doi: 10.1002/pssb.200945074

Kim YS, Hummer K , Kresse G. Accurate band structures and effective masses for InP, InAs, and InSb using hybrid functionals. Physical Review B. 2009;80(3):035203 . doi: 10.1103/PhysRevB.80.035203

Harl J, Kresse G. Accurate Bulk Properties from Approximate Many-Body Techniques. Physical Review Letters. 2009;103(5):056401. doi: 10.1103/PhysRevLett.103.056401

Seriani N, Harl J, Mittendorfer F, Kresse G. A first-principles study of bulk oxide formation on Pd (100). Journal of Chemical Physics. 2009;131(5):054701. doi: 10.1063/1.3187935

Uzunova E, Göltl F, Kresse G, Hafner J. Application of Hybrid Functionals to the Modeling of NO Adsorption on Cu-SAPO-34 and Co-SAPO-34: A Periodic DFT Study. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2009;113(13):5274-5291. doi: 10.1021/jp809927k

Wrobel J, Kurzydlowski KJ, Hummer K , Kresse G, Piechota J. Calculations of ZnO properties using the Heyd-Scuseria-Ernzerhof screened hybrid density functional. Physical Review B. 2009;80(15):155124 . doi: 10.1103/PhysRevB.80.155124

Paier J, Asahi R, Nagoya A, Kresse G. Cu2ZnSnS4 as a potential photovoltaic material: A hybrid Hartree-Fock density functional theory study. Physical Review B. 2009;79(11):115126. doi: 10.1103/PhysRevB.79.115126

Africh C, Koehler L, Esch F, Corso M, Dri C, Bucko T et al. Effects of Lattice Expansion on the Reactivity of a One-Dimensional Oxide. Journal of the American Chemical Society. 2009;131(9):3253-3259. doi: 10.1021/ja808100f

Hummer K, Harl J, Kresse G. Heyd-Scuseria-Ernzerhof hybrid functional for calculating the lattice dynamics of semiconductors. Physical Review B. 2009;80(11):115205. doi: 10.1103/PhysRevB.80.115205

Westerström R, Weststrate CJ, Gustafson J, Mikkelsen A, Schnadt J, Andersen JN et al. Lack of surface oxide layers and facile bulk oxide formation on Pd(110). Physical Review B. 2009;80(12):125431 . doi: 10.1103/PhysRevB.80.125431

Grüneis A, Marsman M, Harl J, Schimka L, Kresse G. Making the random phase approximation to electronic correlation accurate. Journal of Chemical Physics. 2009;131(15):154115. doi: 10.1063/1.3250347

Franchini C , Kresse G, Podloucky R. Polaronic Hole Trapping in Doped BaBiO3. Physical Review Letters. 2009;102(25):256402. doi: 10.1103/PhysRevLett.102.256402

Marsman M, Grüneis A, Paier J, Kresse G. Second-order Moller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set. Journal of Chemical Physics. 2009;130(18):184103. doi: 10.1063/1.3126249

Gustafson J, Westerström R, Resta A, Mikkelsen A, Andersen JN, Balmes O et al. Structure and catalytic reactivity of Rh oxides. Catalysis Today. 2009;145(3-4):227-235. doi: 10.1016/j.cattod.2008.11.011

Gali A, Janzen E, Deák P, Kresse G, Kaxiras E. Theory of Spin-Conserving Excitation of the N-V Center in Diamond. Physical Review Letters. 2009;103:186404. doi: 10.1103/PhysRevLett.103.186404

Stroppa A, Kresse G. Unraveling the Jahn-Teller effect in Mn-doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional. Physical Review B. 2009;79(20):201201(R). doi: 10.1103/PhysRevB.79.201201

Harl J, Kresse G. Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory. Physical Review B. 2008;77(4):045136. doi: 10.1103/PhysRevB.77.045136

Wirtz L, Marini A, Grüning M, Attaccalite C, Kresse G, Rubio A. Comment on "Huge Excitonic Effects in Layered Hexagonal Boron Nitride". Physical Review Letters. 2008;100(18):189701. doi: 10.1103/PhysRevLett.100.189701

Oba F, Togo A, Tanaka I, Paier J, Kresse G. Defect energetics in ZnO: A hybrid Hartree-Fock density functional study. Physical Review B. 2008;77(24):245202. doi: 10.1103/PhysRevB.77.245202

Paier J, Marsman M, Kresse G. Dielectric properties and excitons for extended systems from hybrid functionals. Physical Review B. 2008;78:121201(R). doi: 10.1103/PhysRevB.78.121201