Publications

Showing entries 61 - 80 out of 277

2017

Garrido Torres JA, Ramberger B, Früchtl HA, Schaub R, Kresse G. Adsorption energies of benzene on close packed transition metal surfaces using the random phase approximation. Physical Review Materials. 2017 Nov 22;1(6):060803. doi: 10.1103/PhysRevMaterials.1.060803
Bokdam M, Lahnsteiner J, Ramberger B, Schäfer T, Kresse G. Assessing density functionals using many body theory for hybrid perovskites. Physical Review Letters. 2017 Oct 6;119(14):145501. doi: 10.1103/PhysRevLett.119.145501
Maggio E, Kresse G. GW Vertex Corrected Calculations for Molecular Systems. Journal of Chemical Theory and Computation. 2017 Oct;13(10):4765-4778. doi: 10.1021/acs.jctc.7b00586
Reticcioli M, Setvin M, Hao X, Flauger P, Kresse G, Schmid M et al. Polaron-Driven Surface Reconstructions. Physical Review X. 2017 Sep 25;7(3):031053. doi: 10.1103/PhysRevX.7.031053
Govinda S, Kore BP, Bokdam M, Mahale P, Kumar A, Pal S et al. Behavior of Methylammonium Dipoles in MAPbX(3) (X = Br and I). The Journal of Physical Chemistry Letters. 2017 Sep 7;8(17):4113-4121. doi: 10.1021/acs.jpclett.7b01740
Al-Hamdani YS, Rossi M, Alfè D, Tsatsoulis T, Ramberger B, Brandenburg JG et al. Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy. Journal of Chemical Physics. 2017 Jul 28;147(4):044710. doi: 10.1063/1.4985878
Dengg T, Razumovskiy V, Romaner L, Kresse G, Puschnig P, Spitaler J. Thermal expansion coefficient of WRe alloys from first principles. Physical Review B. 2017 Jul 26;96(3):035148. doi: 10.1103/PhysRevB.96.035148
Libisch F, Marsman M, Burgdörfer J, Kresse G. Embedding for bulk systems using localized atomic orbitals. Journal of Chemical Physics. 2017 Jul 21;147(3):034110. doi: 10.1063/1.4993795
Tomczak JM, Liu P, Toschi A, Kresse G, Held K. Merging GW with DMFT and non-local correlations beyond. European Physical Journal. Special Topics. 2017 Jul;226(11):2565-2590. doi: 10.1140/epjst/e2017-70053-1
Schäfer T, Ramberger B, Kresse G. Quartic scaling MP2 for solids: A highly parallelized algorithm in the plane wave basis. Journal of Chemical Physics. 2017 Mar 14;146(10):104101. doi: 10.1063/1.4976937
Ramberger B, Schäfer T, Kresse G. Analytic Interatomic Forces in the Random Phase Approximation. Physical Review Letters. 2017 Mar 7;118(10):106403. doi: 10.1103/PhysRevLett.118.106403
Sander T, Kresse G. Macroscopic dielectric function within time-dependent density functional theory-Real time evolution versus the Casida approach. Journal of Chemical Physics. 2017 Feb 14;146(6):064110. doi: 10.1063/1.4975193
de Wijs GA, Laskowski R, Blaha P, Havenith RWA, Kresse G, Marsman M. NMR shieldings from density functional perturbation theory: GIPAW versus all-electron calculations. Journal of Chemical Physics. 2017 Feb 14;146(6):064115. doi: 10.1063/1.4975122
Maggio E, Liu P, van Setten MJ, Kresse G. GW100: A Plane Wave Perspective for Small Molecules. Journal of Chemical Theory and Computation. 2017 Feb;13(2):635-648. doi: 10.1021/acs.jctc.6b01150

2016

Lahnsteiner J, Kresse G, Kumar A, Sarma DD, Franchini C, Bokdam M. Room Temperature Dynamic Correlation between Methylammonium Molecules in Lead-Iodine Based Perovskites: an Ab-initio Molecular Dynamics Perspective. Physical Review B. 2016 Dec 28;94(21):214114 . doi: 10.1103/PhysRevB.94.214114
Liu P, Reticcioli M, Kim B, Continenza A, Kresse G, Sarma DD et al. Electron and hole doping in the relativistic Mott insulator Sr2IrO4: A first-principles study using band unfolding technique. Physical Review B. 2016 Nov 28;94(19):195145. doi: 10.1103/PhysRevB.94.195145
Wickramaratne D, Shen J-X, Dreyer CE, Engel M, Marsman M, Kresse G et al. Iron as a source of efficient Shockley-Read-Hall recombination in GaN. Applied Physics Letters. 2016 Oct 17;109(16):162107. doi: 10.1063/1.4964831
Liu P, Kaltak M, Klimes J, Kresse G. Cubic scaling GW: Towards fast quasiparticle calculations. Physical Review B. 2016 Oct 5;94(16):165109. doi: 10.1103/PhysRevB.94.165109
Bokdam M, Sander T, Stroppa A, Picozzi S, Sarma DD, Franchini C et al. Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites. Scientific Reports. 2016 Jun 28;6:28618. doi: 10.1038/srep28618
Steiner S, Khmelevskyi S, Marsman M, Kresse G. Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered Fe1-xCox alloys. Physical Review B. 2016 Jun 23;93(22):224425. doi: 10.1103/PhysRevB.93.224425
Showing entries 61 - 80 out of 277