Nanomechanics of a Hydrogen Molecule Suspended between Two Equally Charged Tips

Geometric configuration and energy of a hydrogen molecule centered between two point-shaped tips of equal charge are calculated with the variational quantum Monte-Carlo (QMC) method without the restriction of the Born-Oppenheimer (BO) approximation. Ground state nuclear distribution, stability, and low vibrational excitation are investigated. Ground state results predict significant deviations from the BO treatment that is based on a potential energy surface (PES) obtained with the same QMC accuracy. The quantum mechanical distribution of molecular axis direction and bond length at a sub-nanometer level is fundamental for understanding nanomechanical dynamics with embedded hydrogen. Because of the tips' arrangement, cylindrical symmetry yields a uniform azimuthal distribution of the molecular axis vector relative to the tip-tip axis. With approaching tips towards each other, the QMC sampling shows an increasing loss of spherical symmetry with the molecular axis still uniformly distributed over the azimuthal angle but peaked at the tip-tip direction for negative tip charge while peaked at the equatorial plane for positive charge. This directional behavior can be switched between both stable configurations by changing the sign of the tip charge and by controlling the tip-tip distance. This suggests an application in the field of molecular machines.Comment: 20 pages, 10 figure

HIV prevalence estimates and their use in regression models: cautionary evidence from Zimbabwe and studies of the relationship between armed conflict and HIV

Includes abstract.Includes bibliographical references.This dissertation makes two central arguments. The first is that regressions on country-level HIV prevalence are compromised by the fact that the HIV data used are estimates and not empirical data points. The HIV prevalence rates published by UNAIDS are estimates derived from epidemiological modelling (using EPP and Spectrum) in which data from antenatal clinics (sometimes supplemented by population survey data) are translated into adult HIV prevalence estimates

Effective calculation of LEED intensities using symmetry-adapted functions

The calculation of LEED intensities in a spherical-wave representation can be substantially simplified by symmetry relations. The wave field around each atom is expanded in symmetry-adapted functions where the local point symmetry of the atomic site applies. For overlayer systems with more than one atom per unit cell symmetry-adapted functions can be used when the division of the crystal into monoatomic subplanes is replaced by division into subplanes containing all symmetrically equivalent atomic positions

Self-induced decoherence approach: Strong limitations on its validity in a simple spin bath model and on its general physical relevance

The "self-induced decoherence" (SID) approach suggests that (1) the expectation value of any observable becomes diagonal in the eigenstates of the total Hamiltonian for systems endowed with a continuous energy spectrum, and (2), that this process can be interpreted as decoherence. We evaluate the first claim in the context of a simple spin bath model. We find that even for large environments, corresponding to an approximately continuous energy spectrum, diagonalization of the expectation value of random observables does in general not occur. We explain this result and conjecture that SID is likely to fail also in other systems composed of discrete subsystems. Regarding the second claim, we emphasize that SID does not describe a physically meaningful decoherence process for individual measurements, but only involves destructive interference that occurs collectively within an ensemble of presupposed "values" of measurements. This leads us to question the relevance of SID for treating observed decoherence effects.Comment: 11 pages, 4 figures. Final published versio