On the basis of a topological discussion as well as an ab initio calculation, we show that it is possible to construct a fullerene-like Si cage by doping of a transition metal atom. The cage is a simple 3-polytope which maximizes the number of its inner diagonals close to the metal atom. Our topological argument also reveals how closely the structure of the fullerene-like Si cages studied is re...

An ab initio SCF calculation of better than double zeta qualitv (192 basic functions) acted as a starting point for a configuration interaction (CI) study. The final CI with 3408 configurations showed that the 3d orbital density was reduced further than the initial value ofO.le; the SCF configuration was dominant, but an element of in out correlation occurred, with incorporation of the orbital ...

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We present the first ab initio prediction of localized electronic excited states in a periodically infinite condensed phase, a heretofore intractable goal. In particular, we examined local excitations within a CO molecule adsorbed on Pd(111). The calculation allows a configuration interaction treatment of a local region, while its interaction with the extended condensed phase is described via a...

A Viewpoint on: Role of Electronic Structure in the Martensitic Phase Transition of Ni2Mn1+xSn1−x Studied by Hard-X-Ray Photoelectron Spectroscopy and Ab Initio Calculation M. Ye, A. Kimura, Y. Miura, M. Shirai, Y. T. Cui, K. Shimada, H. Namatame, M. Taniguchi, S. Ueda, K. Kobayashi, R. Kainuma, T. Shishido, K. Fukushima and T. Kanomata Phys. Rev. Lett. 104, 176401 (2010) – Published April 26, ...

A direct ab initio calculation of network dynamics and diffusion both for the ground state and light excited state for a-Si:H was performed. In the light excited state there was observed enhanced hydrogen diffused and formation of new silicon dihydride configurations: (H-Si Si-H)2(H-Si Si-H) and SiH2. For the first time, we show the detailed dynamic pathways that arise from light induced occupa...

I review the current status of lattice Monte-Carlo computations of the equation of state of QCD, our current understanding of the thermalization process at collider energies, and two new theoretical developments, one pertaining to the ab-initio calculation of the low-x gluon structure of heavy nuclei, the other to the chaotic behavior of QCD. At the end I give a brief overview of the status of ...

A recently proposed computational scheme based on local increments has been applied to the calculation of correlation contributions to the cohesive energy of the CaO crystal. Using ab-initio quantum chemical methods for evaluating individual increments, we obtain ∼ 80% of the difference between the experimental and Hartree-Fock cohesive energies. Lattice constants corrected for correlation effe...

True n-type doping of titanium oxide without formation of midgap states would expand the use of metal oxides for charge-based devices. We demonstrate that plasma-assisted fluorine insertion passivates defect states and that fluorine acts as an n-type donor in titanium oxide. This enabled us to modify the Fermi level and transport properties of titanium oxide outside the limits of O vacancy dopi...

A method is developed which allows to determine the first-order and the second-order magnetoelastic coefficients of a magnetic bulk material from the ab-initio calculation of the magnetocrystalline anisotropy energy as function of a prestrain ǫ0. Explicit results are given for bcc Fe, and they agree well with experimental data obtained from the magnetostrictive stress measurements for epitaxial...