Publications
Showing entries 121 - 140 out of 284
2013
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
Vasconcelos F, de Wijs GA, Havenith RWA, Marsman M, Kresse G. Finite-field implementation of NMR chemical shieldings for molecules: Direct and converse gauge-including projector-augmented-wave methods. Journal of Chemical Physics. 2013 Jul 7;139(1):014109. doi: 10.1063/1.4810799
Schimka L, Gaudoin R, Klimes J, Marsman M, Kresse G. Lattice constants and cohesive energies of alkali, alkaline-earth, and transition metals: Random phase approximation and density functional theory results. Physical Review B. 2013 Jun 13;87(21):214102. doi: 10.1103/PhysRevB.87.214102
Janotti A, Franchini C, Varley JB, Kresse G, Van de Walle CG. Dual behavior of excess electrons in rutile TiO2. Physica Status Solidi. Rapid Research Letters. 2013 Mar 1;7(3):199-203. doi: 10.1002/pssr.201206464
Shainer G, Lui P, Hilgeman M, Layton J, Stevens C, Stemple W et al. Maximizing application performance in a multi-core, NUMA-aware compute cluster by multi-level tuning. In Supercomputing - 28th International Supercomputing Conference, ISC 2013, Proceedings. Vol. 7905. 2013. p. 226-238. (Lecture Notes in Computer Science, Vol. 7905). doi: 10.1007/978-3-642-38750-0_17
Wahl R, Lauritsen JV, Besenbacher F, Kresse G. Stabilization mechanism for the polar ZnO(000(1)over-bar)-O surface. Physical Review B. 2013;87(8):085313. doi: 10.1103/PhysRevB.87.085313
Booth GH, Grüneis A, Kresse G, Alavi A. Towards an exact description of electronic wavefunctions in real solids. Nature. 2013;493:365-370. doi: 10.1038/nature11770
2012
Paier J, Ren X, Rinke P, Scuseria GE, Grüneis A, Kresse G et al. Assessment of correlation energies based on the random-phase approximation. New Journal of Physics. 2012;14:043002. doi: 10.1088/1367-2630/14/4/043002
Shepherd JJ, Grüneis A, Booth GH, Kresse G, Alavi A. Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems. Physical Review B. 2012;86(3):035111. doi: 10.1103/PhysRevB.86.035111
Hintzsche LE, Fang C, Watts T, Marsman M, Jordan G, Lamers MWPE et al. Density functional theory study of the structural and electronic properties of amorphous silicon nitrides: Si3N4-x:H. Physical Review B. 2012;86(23):235204. doi: 10.1103/PhysRevB.86.235204
Nomura Y, Kaltak M, Nakamura K, Taranto C, Sakai S, Toschi A et al. Effective on-site interaction for dynamical mean-field theory. Physical Review B. 2012;86(8):085117 . doi: 10.1103/PhysRevB.86.085117
Jordan G, Marsman M, Kim YS, Kresse G. Fast iterative interior eigensolver for millions of atoms. Journal of Computational Physics. 2012;231(14):4836-4847. doi: 10.1016/j.jcp.2012.04.010
Marsman M, Jordan G, Hintzsche LE, Kim YS, Kresse G. Gaussian charge-transfer charge distributions for non-self-consistent electronic structure calculations. Physical Review B. 2012;85(11):115122. doi: 10.1103/PhysRevB.85.115122
Franchini C, Kovácik R, Marsman M, Sathyanarayana Murthy S, He J, Ederer C et al. Maximally localized Wannier functions in LaMnO3 within PBE plus U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding parameters for e(g) perovskites. Journal of Physics: Condensed Matter. 2012;24(23):235602. doi: 10.1088/0953-8984/24/23/235602
Kresse G, Marsman M, Hintzsche LE, Flage-Larsen E. Optical and electronic properties of Si(3)N(4) and alpha-SiO(2). Physical Review B. 2012;85(4):045205. doi: 10.1103/PhysRevB.85.045205
Starke R, Kresse G. Self-consistent Green function equations and the hierarchy of approximations for the four-point propagator. Physical Review B. 2012;85(7):075119. doi: 10.1103/PhysRevB.85.075119
2011
Ma J, Michaelides A, Alfe D, Schimka L, Kresse G, Wang E. Adsorption and diffusion of water on graphene from first principles. Physical Review B. 2011;84(3):033402. doi: 10.1103/PhysRevB.84.033402
Kahl G, Kresse G. Computational materials science. Journal of Physics: Condensed Matter. 2011;23(40):1-1. doi: 10.1088/0953-8984/23/40/400201
Nagoya A, Asahi R, Kresse G. First-principles study of Cu(2)ZnSnS(4) and the related band offsets for photovoltaic applications. Journal of Physics: Condensed Matter. 2011;23(40):404203. doi: 10.1088/0953-8984/23/40/404203
Showing entries 121 - 140 out of 284