Publications
Showing entries 121 - 140 out of 277
2013
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 Y-S, 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 Y-S, 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
Mittendorfer F, Garhofer A, Redinger J, Klimeš J, Harl J, Kresse G. Graphene on Ni(111): Strong interaction and weak adsorption. Physical Review B. 2011;84(20):201401. doi: 10.1103/PhysRevB.84.201401
Martin NM, Knudsen J, Blomberg S, Gustafson J, Andersen JN, Lundgren E et al. High-resolution core-level spectroscopy study of the ultrathin aluminum oxide film on NiAl(110). Physical Review B. 2011;83(12):125417. doi: 10.1103/PhysRevB.83.125417
Schimka L, Harl J, Kresse G. Improved hybrid functional for solids: The HSEsol functional. Journal of Chemical Physics. 2011;134(2):024116. doi: 10.1063/1.3524336
Sun J, Marsman M, Ruzsinszky A, Kresse G, Perdew JP. Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional. Physical Review B. 2011;83(12):121410(R). doi: 10.1103/PhysRevB.83.121410
Grüneis A, Booth GH, Marsman M, Spencer J, Alavi A, Kresse G. Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set. Journal of Chemical Theory and Computation. 2011;7(9):2780-2785. doi: 10.1021/ct200263g
Van Setten MJ, Gremaud R, Brocks G, Dam B, Kresse G, de Wijs G. Optical response of the sodium alanate system: GW(0)-BSE calculations and thin film measurements. Physical Review B. 2011;83(3):035422. doi: 10.1103/PhysRevB.83.035422
Stroppa A, Kresse G, Continenza A. Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional. Physical Review B. 2011;83(8):085201. doi: 10.1103/PhysRevB.83.085201
Showing entries 121 - 140 out of 277