Publications
Showing entries 81 - 100 out of 285
2017
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 JX, 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
Maggio E, Kresse G. Correlation energy for the homogeneous electron gas: Exact Bethe-Salpeter solution and an approximate evaluation. Physical Review B. 2016 Jun 7;93(23):235113. doi: 10.1103/PhysRevB.93.235113
Lejaeghere K, Bihlmayer G, Bjoerkman T, Blaha P, Bluegel S, Blum V et al. Reproducibility in density functional theory calculations of solids. Science. 2016 Mar 25;351(6280):1415. aad3000. doi: 10.1126/science.aad3000
Moses PG, Janotti A, Franchini C, Kresse G, Van de Walle CG. Donor defects and small polarons on the TiO2(110) surface. Journal of Applied Physics. 2016;119(18):181503. doi: 10.1063/1.4948239
2015
Galler A, Taranto C, Wallerberger M, Kaltak M, Kresse G, Sangiovanni G et al. Screened moments and absence of ferromagnetism in FeAl. Physical Review B. 2015 Nov 30;92(20):205132. doi: 10.1103/PhysRevB.92.205132
Hummel F, Kresse G, Dyre JC, Pedersen UR. Hidden scale invariance of metals. Physical Review B. 2015 Nov 23;92(17):174116. doi: 10.1103/PhysRevB.92.174116
Miao M, Wang X, Brgoch J, Spera F, Jackson MG, Kresse G et al. Anionic Chemistry of Noble Gases: Formation of Mg-NG (NG = Xe, Kr, Ar) Compounds under Pressure. Journal of the American Chemical Society. 2015 Nov 11;137(44):14122-14128. doi: 10.1021/jacs.5b08162
Michaelides A, Martinez TJ, Alavi A, Kresse G, Manby FR. Preface: Special Topic Section on Advanced Electronic Structure Methods for Solids and Surfaces. Journal of Chemical Physics. 2015 Sept 14;143(10):102601. doi: 10.1063/1.4930182
Klimes J, Kaltak M, Maggio E, Kresse G. Singles correlation energy contributions in solids. Journal of Chemical Physics. 2015 Sept 14;143(10):102816. doi: 10.1063/1.4929346
Liu P, Khmelevskyi S, Kim B, Marsman M, Li D, Chen XQ et al. Anisotropic magnetic couplings and structure-driven canted to collinear transitions in Sr2IrO4 by magnetically constrained noncollinear DFT. Physical Review B. 2015 Aug 19;92(5):054428. doi: 10.1103/PhysRevB.92.054428
Sander T, Maggio E, Kresse G. Beyond the Tamm-Dancoff approximation for extended systems using exact diagonalization. Physical Review B. 2015 Jul 20;92(4):045209. doi: 10.1103/PhysRevB.92.045209
Hintzsche LE, Fang CM, Marsman M, Lamers MWPE, Weeber AW, Kresse G. Formation of a Positive Fixed Charge at c-Si(111)/a-Si3N3.5: H Interfaces. Physical Review Applied. 2015 Jun 11;3(6):064005. doi: 10.1103/PhysRevApplied.3.064005
Liu Y, Oganov AR, Wang S, Zhu Q, Dong X, Kresse G. Prediction of new thermodynamically stable aluminum oxides. Scientific Reports. 2015 Apr 1;5:9518. doi: 10.1038/srep09518
Showing entries 81 - 100 out of 285