Variational Monte Carlo study of core-valence separation schemes for first-row atoms and positive ions /

All-electron partitioning of wave functions into products ^core^vai of core and valence parts in orbital space results in the loss of core-valence antisymmetry, uncorrelation of motion of core and valence electrons, and core-valence overlap. These effects are studied with the variational Monte Carlo method using appropriately designed wave functions for the first-row atoms and positive ions. It is shown that the loss of antisymmetry with respect to interchange of core and valence electrons is a dominant effect which increases rapidly through the row, while the effect of core-valence uncorrelation is generally smaller. Orthogonality of the core and valence parts partially substitutes the exclusion principle and is absolutely necessary for meaningful calculations with partitioned wave functions. Core-valence overlap may lead to nonsensical values of the total energy. It has been found that even relatively crude core-valence partitioned wave functions generally can estimate ionization potentials with better accuracy than that of the traditional, non-partitioned ones, provided that they achieve maximum separation (independence) of core and valence shells accompanied by high internal flexibility of ^core and Wvai- Our best core-valence partitioned wave function of that kind estimates the IP's with an accuracy comparable to the most accurate theoretical determinations in the literature.

Developing and nurturing professional learning communities: principles used by elementary administrators /

This study examined the strategies used by elementary school principals to facilitate and nurture the development of professional learning communities (PLC) within their school settings. Using a reputational sample of administrators whose schools were demonstrating observable characteristics of PLCs, this study documented and described the strategies and actions taken by the principals to move their schools forward. Data collection included the use of open-ended interviews as well as observations capturing the means by which the principals addressed the areas of culture, processes, and structures within their school setting. A grounded theory approach to data analysis uncovered 4 guiding principles used by the principals to facilitate the development of the PLCs within their school: (a) protecting the purpose; (b) attending to relationships; (c) sharing the responsibility; and (d) valuing the journey. The guiding principles were used by each administrator to anchor the decisions they made and develop responsive, contextspecific strategies to support the PLC at their school. The results highlighted the complex role of the principal and the supports required to tackle the difficult work of facilitating PLCs.

Histogram filtering as a tool in variational Monte Carlo optimization

Optimization of wave functions in quantum Monte Carlo is a difficult task because the statistical uncertainty inherent to the technique makes the absolute determination of the global minimum difficult. To optimize these wave functions we generate a large number of possible minima using many independently generated Monte Carlo ensembles and perform a conjugate gradient optimization. Then we construct histograms of the resulting nominally optimal parameter sets and "filter" them to identify which parameter sets "go together" to generate a local minimum. We follow with correlated-sampling verification runs to find the global minimum. We illustrate this technique for variance and variational energy optimization for a variety of wave functions for small systellls. For such optimized wave functions we calculate the variational energy and variance as well as various non-differential properties. The optimizations are either on par with or superior to determinations in the literature. Furthermore, we show that this technique is sufficiently robust that for molecules one may determine the optimal geometry at tIle same time as one optimizes the variational energy.

Variational Monte Carlo estimation of the dissociation energy of CuH using correlated sampling

A new approach to treating large Z systems by quantum Monte Carlo has been developed. It naturally leads to notion of the 'valence energy'. Possibilities of the new approach has been explored by optimizing the wave function for CuH and Cu and computing dissociation energy and dipole moment of CuH using variational Monte Carlo. The dissociation energy obtained is about 40% smaller than the experimental value; the method is comparable with SCF and simple pseudopotential calculations. The dipole moment differs from the best theoretical estimate by about 50% what is again comparable with other methods (Complete Active Space SCF and pseudopotential methods).

Principles and proceedings of the inhabitants of the District of Niagara for addressing His Royal Highness the Prince Regent, respecting claims of sufferers in war, lands to militiamen and the general benefit of Upper Canada. --

Cover title.

Sermon : the question of war with Great Britain, examined upon moral and Christian principles /

Joseph Dana was also considered as the supposed author.

Principles and proceedings of the inhabitants of the District of Niagara for addressing His Royal Highness the Prince Regent, respecting claims of sufferers in war, lands to militiamen and the general benefit of Upper Canada

Printed at the Niagara Spectator Office

Sermon : the question of war with Great Britain, examined upon moral and Christian principles

Joseph Dana was also considered as the supposed author. Bibliogr. Printed by Snelling and Simons

An Examination of Youth Perceptions and Understandings of their Experiences with Extrajudicial Sanctions in Relation to Key Principles of the YCJA

It is unclear how the principles of meaningful consequences, fair and proportionate accountability, and rehabilitation and reintegration under the Youth Criminal Justice Act (2003) are understood and experienced by youth participating in diversion from youth court. Interviews with 20 youth revealed that, from their understanding, extrajudicial sanctions were viewed as accomplishing the goals of meaningful consequences and fair and proportionate accountability relatively well, but less emphasis was placed on rehabilitation and reintegration. The findings suggest that there may be a need an examination of the spectrum of responses available to youth under the umbrella of Extrajudicial Sanctions and their ability to achieve the key principles of the legislation. Implications for both youth and policy are addressed.