Use of the Generalized Gradient Approximation in Pseudopotential Calculations of Solids

We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the gradient corrections on the behavior of the pseudopotentials and discuss possible approaches for constructing pseudopotentials self-consistently in the context of gradient corrected functionals. The calculated equilibrium properties of solids using the GGA functionals are compared to the ones obtained through the local density approximation (LDA) and to experimental data. A significant improvement over the LDA results is achieved with the use of the GGA functionals for cohesive energies. For the lattice constant, the same accuracy as in LDA can be obtained when the nonlinear coupling between core and valence electrons introduced by the exchange correlation functionals is properly taken into account. However, GGA functionals give bulk moduli that are too small compared to experiment.Comment: 15 pages, latex, no figure

Balance problems with Parkinson's disease: are they anxiety-dependent?

Item does not contain fulltextNon-motor symptoms, such as fear of falling and anxiety, are frequently reported in Parkinson's disease (PD). Recent evidence of anxiety and fear directly influencing balance control in healthy young and older adults, raises the question whether fear of falling and anxiety also directly contribute to the balance deficits observed in PD. The goal of the current study was to examine whether PD patients and controls responded similarly or differently to experimentally induced increases in anxiety. For this purpose, 14 PD patients (tested during a subjective optimal ON state) and 16 healthy age-matched control subjects stood in three conditions of different levels of postural threat: normal threat (quiet standing at ground level); medium threat (standing at the edge of a surface elevated to 80 cm); and high threat (same, but to 160 cm). Outcome measures included mean position, mean power of frequency (MPF) and root mean square (RMS) of centre of pressure (COP) displacements in the anterior-posterior (AP) and medial-lateral (ML) directions. Physiological and psychosocial measures of fear and anxiety were also recorded. Increased threat changed postural control similarly in PD patients and controls; MPF of AP and ML COP increased and the mean COP position was shifted backward in both groups. These results indicate that during the ON state, static balance in PD patients and controls is equally susceptible to the influence of anxiety. Significant correlations observed between COP changes and measures of fear and anxiety provide evidence to support the proposed neural links between structures controlling emotion and postural control. Future studies should further address this issue by including more severely affected patients, by testing the influence of dopaminergic medication, by including more anxious patients, and by using dynamic measures of balance