4 resultados para First-principles calculation
em Brock University, Canada
Resumo:
A new method for sampling the exact (within the nodal error) ground state distribution and nondiflPerential properties of multielectron systems is developed and applied to firstrow atoms. Calculated properties are the distribution moments and the electronic density at the nucleus (the 6 operator). For this purpose, new simple trial functions are developed and optimized. First, using Hydrogen as a test case, we demonstrate the accuracy of our algorithm and its sensitivity to error in the trial function. Applications to first row atoms are then described. We obtain results which are more satisfactory than the ones obtained previously using Monte Carlo methods, despite the relative crudeness of our trial functions. Also, a comparison is made with results of highly accurate post-Hartree Fock calculations, thereby illuminating the nodal error in our estimates. Taking into account the CPU time spent, our results, particularly for the 8 operator, have a relatively large variance. Several ways of improving the eflSciency together with some extensions of the algorithm are suggested.
Resumo:
Mathematical predictions of flow conditions along a steep gradient rock bedded stream are examined. Stream gage discharge data and Manning's Equation are used to calculate alternative velocities, and subsequently Froude Numbers, assuming varying values of velocity coefficient, full depth or depth adjusted for vertical flow separation. Comparison of the results with photos show that Froude Numbers calculated from velocities derived from Manning's Equation, assuming a velocity coefficient of 1.30 and full depth, most accurately predict flow conditions, when supercritical flow is defined as Froude Number values above 0.84. Calculated Froude Number values between 0.8 and 1.1 correlate well with observed transitional flow, defined as the first appearance of small diagonal waves. Transitions from subcritical through transitional to clearly supercritical flow are predictable. Froude Number contour maps reveal a sinuous rise and fall of values reminiscent of pool riffle energy distribution.
Resumo:
As a major manufacturing hub in southern Ontario, Hamilton enjoyed considerable economic stability during the twentieth century. However, like most industrial-based cities, Hamilton’s role as a North American manufacturing producer has faded since the 1970’s. This has resulted in dramatic socio-economic impacts, most of which are centered on the inner city. There have been many attempts to revive the core. This includes Hamilton’s most recent urban renewal plans, based upon the principles of Richard Florida’s creative city hypothesis and Ontario’s Places to Grow Act (2005). Common throughout all of Hamilton’s urban renewal initiatives has been the role of the local press. In this thesis I conduct a discourse analysis of media based knowledge production. I show that the local press reproduces creative city discourses as local truths to substantiate and validate a revanchist political agenda. By choosing to celebrate the creative class culture, the local press fails to question its repercussions