Zobrazeno 1 - 10
of 153
pro vyhledávání: '"Birkenheuer, U."'
Publikováno v:
New J. Phys. 11, 023023 (2009).
A fully ab initio scheme based on quantum chemical wavefunction methods is used to investigate the correlated multiorbital electronic structure of a 3d-metal compound, LaCoO3. The strong short-range electron correlations, involving both Co and O orbi
Externí odkaz:
http://arxiv.org/abs/0804.2626
Publikováno v:
Phys. Rev. B 76, 085109 (2007)
Ab initio wavefunction based methods are applied to the study of electron correlation effects on the band structure of oxide systems. We choose MgO as a prototype closed-shell ionic oxide. Our analysis is based on a local Hamiltonian approach and per
Externí odkaz:
http://arxiv.org/abs/0704.1906
Autor:
Bezugly, V., Birkenheuer, U.
Publikováno v:
Chem. Phys. Lett. 399, 57 (2004)
A systematic method to account for electron correlation in periodic systems which can predict quantitatively correct band structures of non-conducting solids from first principles is presented. Using localized Hartree-Fock orbitals (both occupied and
Externí odkaz:
http://arxiv.org/abs/cond-mat/0407382
Publikováno v:
In Journal of Nuclear Materials 2011 414(2):161-168
Publikováno v:
In Surface Science 2000 454:88-93
Autor:
Stichler, M, Keller, C, Heske, C, Staufer, M, Birkenheuer, U, Rösch, N, Wurth, W, Menzel, D *
Publikováno v:
In Surface Science 2000 448(2):164-178
Publikováno v:
Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Sep2006, Vol. 116 Issue 4/5, p398-403. 6p. 1 Chart.
Autor:
Koschel, H a, b, Held, G a, b, Trischberger, P c, Widdra, W c, Birkenheuer, U d, Steinrück, H.-P a, b, *
Publikováno v:
In Applied Surface Science 1999 142(1):18-22
Autor:
Staufer, M., Birkenheuer, U., Belling, T., Nortemann, F., Rosch, N., Stichler, M., Keller, C., Wurth, W., Menzel, D., Pettersson, L.G.M., Fohlisch, A., Nilsson, A.
Publikováno v:
Journal of Chemical Physics; 9/8/1999, Vol. 111 Issue 10, p4704, 10p
Autor:
Weinelt, M., Huber, W., Zebisch, P., Steinrück, H.-P., Ulbricht, P., Birkenheuer, U., Boettger, J. C., Rösch, N.
Publikováno v:
Journal of Chemical Physics; 6/22/1995, Vol. 102 Issue 24, p9709, 16p, 4 Diagrams, 7 Graphs