Island formation without attractive interactions

We show that adsorbates on surfaces can form islands even if there are no attractive interactions. Instead strong repulsion between adsorbates at short distances can lead to islands, because such islands increase the entropy of the adsorbates that are not part of the islands. We suggest that this mechanism cause the observed island formation in O/Pt(111), but it may be important for many other systems as well.Comment: 11 pages, 4 figure

Thermal evolution of the Schwinger model with Matrix Product Operators

We demonstrate the suitability of tensor network techniques for describing the thermal evolution of lattice gauge theories. As a benchmark case, we have studied the temperature dependence of the chiral condensate in the Schwinger model, using matrix product operators to approximate the thermal equilibrium states for finite system sizes with non-zero lattice spacings. We show how these techniques allow for reliable extrapolations in bond dimension, step width, system size and lattice spacing, and for a systematic estimation and control of all error sources involved in the calculation. The reached values of the lattice spacing are small enough to capture the most challenging region of high temperatures and the final results are consistent with the analytical prediction by Sachs and Wipf over a broad temperature range.Comment: 6 pages, 11 figure

Nucleon form factors and moments of parton distributions in twisted mass lattice QCD

We present results on the electroweak form factors and on the lower moments of parton distributions of the nucleon, within lattice QCD using two dynamical flavors of degenerate twisted mass fermions. Results are obtained on lattices with three different values of the lattice spacings, namely a=0.089 fm, a=0.070 fm and a=0.056 fm, allowing the investigation of cut-off effects. The volume dependence is examined by comparing results on two lattices of spatial length L=2.1 fm and L=2.8 fm. The simulations span pion masses in the range of 260-470 MeV. Our results are renormalized non-perturbatively and the values are given in the MS-scheme at a scale mu=2 GeV.Comment: Talk presented in the XXIst International Europhysics Conference on High Energy Physics, 21-27 July 2011, Grenoble, Rhones Alpes Franc

Bond breaking in vibrationally excited methane on transition metal catalysts

The role of vibrational excitation of a single mode in the scattering of methane is studied by wave packet simulations of oriented CH4 and CD4 molecules from a flat surface. All nine internal vibrations are included. In the translational energy range from 32 up to 128 kJ/mol we find that initial vibrational excitations enhance the transfer of translational energy towards vibrational energy and increase the accessibility of the entrance channel for dissociation. Our simulations predict that initial vibrational excitations of the asymmetrical stretch (nu_3) and especially the symmetrical stretch (nu_1) modes will give the highest enhancement of the dissociation probability of methane.Comment: 4 pages REVTeX, 2 figures (eps), to be published in Phys. Rev. B. (See also arXiv:physics.chem-ph/0003031). Journal version at http://publish.aps.org/abstract/PRB/v61/p1565

Structure prediction based on ab initio simulated annealing for boron nitride

Possible crystalline modifications of chemical compounds at low temperatures correspond to local minima of the energy landscape. Determining these minima via simulated annealing is one method for the prediction of crystal structures, where the number of atoms per unit cell is the only information used. It is demonstrated that this method can be applied to covalent systems, at the example of boron nitride, using ab initio energies in all stages of the optimization, i.e. both during the global search and the subsequent local optimization. Ten low lying structure candidates are presented, including both layered structures and 3d-network structures such as the wurtzite and zinc blende types, as well as a structure corresponding to the beta-BeO type