The Scaling Behaviour of Stochastic Minimization Algorithms in a Perfect Funnel Landscape

We determined scaling laws for the numerical effort to find the optimal configurations of a simple model potential energy surface (PES) with a perfect funnel structure that reflects key characteristics of the protein interactions. Generalized Monte-Carlo methods(MCM, STUN) avoid an enumerative search of the PES and thus provide a natural resolution of the Levinthal paradox. We find that the computational effort grows with approximately the eighth power of the system size for MCM and STUN, while a genetic algorithm was found to scale exponentially. The scaling behaviour of a derived lattice model is also rationalized

The stopping cross section of gases for protons, 30-600 kev

The stopping cross section of H2, He, O2, air, N2, Ne, A, Kr, Xe, H2O, NH3, NO, N2O, CH4, C2H2, C2H4, and C6H6 for protons has been measured over the energy range Ep=30-600 kev. An electrostatic analyzer measures the energy of protons incident on a gas cell, and the transmitted beam energy is measured with a magnetic spectrometer. The gas cell is closed off with thin aluminum windows. Comparison of the molecular stopping cross section of the compounds with the values obtained by summing the constituent atomic cross sections shows that Bragg's rule does not hold for any of these compounds below Ep=150 kev; for NO the additive rule does not hold at any energy studied. Above 150 kev the stopping cross section of carbon is obtained by subtracting the hydrogen contribution from the values measured for the hydrocarbons. Average ionization potentials are calculated from these measurements. A range energy relation for protons in air is included. Sources of error are discussed; the probable error of the stopping cross section measurements varies between 2-4 percent

Breakdown of the Luttinger sum-rule at the Mott-Hubbard transition in the one-dimensional t1-t2 Hubbard model

We investigate the momentum distribution function near the Mott-Hubbard transition in the one-dimensional t1-t2 Hubbard model (the zig-zag Hubbard chain), with the density-matrix renormalization-group technique. We show that for strong interactions the Mott-Hubbard transition occurs between the metallic-phase and an insulating dimerized phase with incommensurate spin excitations, suggesting a decoupling of magnetic and charge excitations not present in weak coupling. We illustrate the signatures for the Mott-Hubbard transition and the commensurate-incommensurate transition in the insulating spin-gapped state in their respective ground-state momentum distribution functions

Magnetic anisotropy of graphene quantum dots decorated with a ruthenium adatom

The creation of magnetic storage devices by decoration of a graphene sheet by magnetic transition-metal adatoms, utilizing the high in-plane versus out-of-plane magnetic anisotropy energy (MAE), has recently been proposed. This concept is extended in our density-functional-based modeling study by incorporating the influence of the graphene edge on the MAE. We consider triangular graphene flakes with both armchair and zigzag edges in which a single ruthenium adatom is placed at symmetrically inequivalent positions. Depending on the edge-type, the graphene edge was found to influence the MAE in opposite ways: for the armchair flake the MAE increases close to the edge, while the opposite is true for the zigzag edge. Additionally, in-plane pinning of the magnetization direction perpendicular to the edge itself is observed for the first time