Fundamental organometallic reactions: Applications on the CYBER 205

Two of the most challenging problems of Organometallic chemistry (loosely defined) are pollution control with the large space velocities needed and nitrogen fixation, a process so capably done by nature and so relatively poorly done by man (industry). For a computational chemist these problems are on the fringe of what is possible with conventional computers (large models needed and accurate energetics required). A summary of the algorithmic modification needed to address these problems on a vector processor such as the CYBER 205 and a sketch of findings to date on deNOx catalysis and nitrogen fixation are presented

Workers into Managers: Developing Leadership Competence of Production Unit Managers

This study analyses the competence gaps of lower-level managers in a typical manufacturing plant in Germany that had recently introduced a teamwork structure. Results indicate that the managers have difficulties with their new leadership-related tasks. Higher levels of leadership competence are found to be associated with better acceptance as a manager by superiors, but not by subordinates, better interaction with both subordinates and superiors, and with higher job satisfaction. Finally, a quasi-experiment shows that a combination of workshops and individual coaching had measurable effects on leadership competencies and partly improved identification with the managerial role. In terms of methodology, a new format of self-assessments is suggested for a more valid measurement of competencies. --Leadership skills,first line managers,training,experiment

Determination of ferroelectric compositional phase transition using novel virtual crystal approach

We employ a new method for studying compositionally disordered ferroelectric oxides. This method is based on the virtual crystal approximation (VCA), in which two or more component potentials are averaged into a composite atomic potential. In our method, we construct a virtual atom with the correctly averaged atomic size and atomic eigenvalues. We have used our new method to study the composition dependent phase transition in Pb(Zr_{1-x}Ti_x)O_3 lying between x=0.5 and x=0.4. We correctly predict the experimentally determined phase transition from the tetragonal phase to a low-temperature rhombohedral phase between these two compositions.Comment: 7 pages, 2 figures, Proceedings for Fundamental Physics of Ferroelectrics, Aspen, CO February 13-20, 200

Unique Quantum Stress Fields

We have recently developed a geometric formulation of the stress field for an interacting quantum system within the local density approximation (LDA) of density functional theory (DFT). We obtain a stress field which is invariant with respect to choice of energy density. In this paper, we explicitly demonstrate this uniqueness by deriving the stress field for different energy densities. We also explain why particular energy densities give expressions for the stress field that are more tractable than others, thereby lending themselves more easily to first-principles calculations.Comment: To appear in Proceedings for Fundamental Physics of Ferroelectrics (2001