Publications

Kaltak M, Klimes J, Kresse G. Cubic scaling algorithm for the random phase approximation: Self-interstitials and vacancies in Si. Physical Review B. 2014 Aug 25;90(5):054115. doi: 10.1103/PhysRevB.90.054115

Setvin M, Franchini C, Hao X, Schmid M, Janotti A, Kaltak M et al. Direct View at Excess Electrons in TiO₂ Rutile and Anatase. Physical Review Letters. 2014 Aug 18;113(8):086402. doi: 10.1103/PhysRevLett.113.086402

Klimes J, Kaltak M, Kresse G. Predictive GW calculations using plane waves and pseudopotentials. Physical Review B. 2014 Aug 14;90(7):075125. doi: 10.1103/PhysRevB.90.075125

Goeltl F, Bulo RE, Meunier F, Albela B, Bonneviot L, Tuel A et al. Towards the zeolite genome: Understanding the chemical activity of Cu-SSZ-13 in deNO(x)-SCR. American Chemical Society. Abstracts of Papers (at the National Meeting). 2014 Aug 10;248:316-CATL.

Kaltak M, Klimes J, Kresse G. Low Scaling Algorithms for the Random Phase Approximation: Imaginary Time and Laplace Transformations. Journal of Chemical Theory and Computation. 2014 Jun 10;10(6):2498-2507. doi: 10.1021/ct5001268

Geiger P, Dellago C, Macher M, Franchini C , Kresse G, Bernard J et al. Proton Ordering of Cubic Ice Ic: Spectroscopy and Computer Simulations. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2014 May 22;118(20):10989-10997. doi: 10.1021/jp500324x

Setvin M, Hao X, Daniel B, Pavelec J, Novotny Z, Parkinson GS et al. Charge Trapping at the Step Edges of TiO2 Anatase (101). Angewandte Chemie (International Edition). 2014 Apr 25;53(18):4714-4716. doi: 10.1002/anie.201309796

Eckhardt C, Hummer K , Kresse G. Indirect-to-direct gap transition in strained and unstrained SnxGe1-x alloys. Physical Review B. 2014 Apr 9;89(16):165201. doi: 10.1103/PhysRevB.89.165201

Freysoldt C, Grabowski B, Hickel T, Neugebauer J, Kresse G, Janotti A et al. First-principles calculations for point defects in solids. Reviews of Modern Physics. 2014 Mar 28;86(1):253-305. 253. doi: 10.1103/RevModPhys.86.253

Setvin M, Franchini C, Hao X, Daniel B, Schmid MA, Kresse G et al. Small and Large Polarons in TiO2 Rutile and anatase. 2014 Mar 20.

Goeltl F, Jiang T, Bulo RF, Zheng Y, Albela B, Tuel A et al. Decoding the zeolite genome of SSZ-13. American Chemical Society. Abstracts of Papers (at the National Meeting). 2014 Mar 16;247.

Grüneis A, Kresse G, Hinuma Y, Oba F. Ionization Potentials of Solids: The Importance of Vertex Corrections. Physical Review Letters. 2014 Mar 7;112(9):096401. doi: 10.1103/PhysRevLett.112.096401

Macher M, Klimes J, Franchini C , Kresse G. The random phase approximation applied to ice. Journal of Chemical Physics. 2014 Feb 28;140(8):084502. doi: 10.1063/1.4865748

Zhang Y, Kresse G, Wolverton C. Nonlocal First-Principles Calculations in Cu-Au and Other Intermetallic Alloys. Physical Review Letters. 2014 Feb 20;112(7):075502. doi: 10.1103/PhysRevLett.112.075502

Klimes J, Kresse G. Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation. Journal of Chemical Physics. 2014 Feb 7;140(5):054516. doi: 10.1063/1.4863502

Lamers M, Hintzsche LE, Butler KT, Vullum PE, Fang C, Marsman M et al. The interface of a-SiNx:H and Si: Linking the nano-scale structure to passivation quality. Solar Energy Materials & Solar Cells. 2014 Jan;120(PART A):311-316. doi: 10.1016/j.solmat.2013.04.026

Hintzsche LE, Fang CM, Marsman M, Jordan G, Lamers MWPE, Weeber AW et al. Defects and defect healing in amorphous Si3N4-xHy: An ab initio density functional theory study. Physical Review B. 2013 Oct 29;88(15):155204. doi: 10.1103/PhysRevB.88.155204

Flage-Larsen E, Lovvik OM, Fang CM, Kresse G. beta-Si3N4(0001)/Si(111) interface: Phosphorus defects, valence band offsets, and their role of passivating the interface states. Physical Review B. 2013 Oct 18;88(16):165310. doi: 10.1103/PhysRevB.88.165310

Taranto C, Kaltak M, Parragh N, Sangiovanni G, Kresse G, Toschi A et al. Comparing quasiparticle GW plus DMFT and LDA plus DMFT for the test bed material SrVO3. Physical Review B. 2013 Oct 11;88(16):165119. doi: 10.1103/PhysRevB.88.165119

Pedersen UR, Hummel F, Kresse G, Kahl G, Dellago C. Computing Gibbs free energy differences by interface pinning. Physical Review B. 2013 Sept 3;88(9):094101. doi: 10.1103/PhysRevB.88.094101