Publications

2015


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

Oroszlany L, Deak A, Simon E, Khmelevskyi S, Szunyogh L. Magnetism of Gadolinium: A First-Principles Perspective. Physical Review Letters. 2015 Aug 26;115(9):096402. doi: 10.1103/PhysRevLett.115.096402

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

Starke R, Schober GAH. Functional approach to electrodynamics of media. Photonics and nanostructures-Fundamentals and Applications. 2015 Apr;14:1-34. 497. doi: 10.1016/j.photonics.2015.02.001

Amann P, Cordin M, Goetsch T, Menzel A, Bertel E, Redinger J et al. Halogen Phases on Pd(110): Compression Structures, Domain Walls, and Corrosion. The Journal of Physical Chemistry Part C (Nanomaterials and Interfaces). 2015 Feb 19;119(7):3613-3623. doi: 10.1021/jp512268u

Hao X, Wang Z, Schmid M, Diebold U, Franchini C. Coexistence of trapped and free excess electrons in SrTiO3. Physical Review B. 2015 Feb 12;91(8):085204. doi: 10.1103/PhysRevB.91.085204

Pedersen UR, Hummel F, Dellago C. Computing the crystal growth rate by the interface pinning method. Journal of Chemical Physics. 2015 Jan 28;142(4):044104. Epub 2015 Jan 22. doi: 10.1063/1.4905955

2014


Hafner J, Krajčí M. Surfaces of Complex Intermetallic Compounds: Insights from Density Functional Calculations. Accounts of Chemical Research. 2014 Nov 18;47(11):3378–3384. Epub 2014 Apr 17. doi: 10.1021/ar500043z